Compounds > fluoranthene
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fluoranthene

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Description

Fluoranthene is a polycyclic aromatic hydrocarbon (PAH) with the formula C16H10. It is a colorless to pale yellow solid that is found in coal tar, petroleum, and other fossil fuels. Fluoranthene is also a component of cigarette smoke and is released from the burning of wood and other organic materials. Fluoranthene is a potent mutagen and carcinogen. It is also a known endocrine disruptor. Fluoranthene is studied for its potential health effects and for its environmental persistence. It is also used in the manufacture of dyes and plastics. Fluoranthene is a ubiquitous environmental contaminant and can be found in air, water, and soil.'

fluoranthene: structure [Medical Subject Headings (MeSH), National Library of Medicine, extracted Dec-2023]

fluoranthene : An ortho- and peri-fused polycyclic arene consisting of a naphthalene and benzene unit connected by a five-membered ring. [Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]

Cross-References

ID SourceID
PubMed CID9154
CHEMBL ID355014
CHEBI ID33083
MeSH IDM0051097

Synonyms (73)

Synonym
smr000112026
MLS002177805
benzo[j,k]fluorene
wln: l c6566 1a pj
benzo[jk]fluorene
nsc6803
206-44-0
benzene,2-(1,8-naphthylene)-
1,8-naphthylene)benzene
idryl
benzene,2-(1,8-naphthalenediyl)-
nsc-6803
fluoranthene
benzene, 1,2-(1,8-naphthalenediyl)-
einecs 205-912-4
rcra waste no. u120
ccris 1034
1,2-(1,8-naphthylene)benzene
1,2-benzacenaphthene
rcra waste number u120
benzo(jk)fluorene
1,2-(1,8-naphthalenediyl)benzene
nsc 6803
benzene, 1,2-(1,8-naphthylene)-
hsdb 5486
CHEBI:33083 ,
inchi=1/c16h10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10
NCGC00090998-01
fluoranthene, 98%
SR-01000640231-1
fluoranthene, analytical standard
NCGC00090998-02
fluroanthene
1D41162B-880B-494F-9960-6EEAC8E4EEE3
CHEMBL355014
F0016
AKOS003617663
NCGC00090998-03
NCGC00090998-04
76774-50-0
benzacenaphthylene
360uol779z ,
clustercarbon
unii-360uol779z
C19425
cas-206-44-0
dtxsid3024104 ,
dtxcid204104
NCGC00254498-01
tox21_201835
NCGC00259384-01
tox21_300480
A814763
HMS2268M14
CCG-50891
F0074-0087
FT-0626446
fluoranthene [hsdb]
fluoranthene [iarc]
mfcd00001184
W-107604
fluoranthrene
1,2-(1,8-naphthalene)benzene
SB 00542
fluoranthene, bcr(r) certified reference material
fluoranthene, certified reference material, tracecert(r)
fluoranthene 100 microg/ml in acetonitrile
fluoranthene 10 microg/ml in acetonitrile
fluoranthene 10 microg/ml in cyclohexane
Q423462
AS-39328
STL570455
EN300-177281

Research Excerpts

Overview

Fluoranthene (FLU) is a priority polycyclic aromatic hydrocarbon (PAH) commonly detected in estuarine sediments, water and biota. FL did not induce CYP1A1-dependent ethoxyresorufin O-deethylase (EROD) activity significantly in H4IIE cells.

ExcerptReferenceRelevance
"Fluoranthene (FLU) is a priority polycyclic aromatic hydrocarbon (PAH) commonly detected in estuarine sediments, water and biota. "( Exposure of Carcinus maenas to waterborne fluoranthene: accumulation and multibiomarker responses.
Guilhermino, L; Guimarães, L; Lehtonen, KK; Rodrigues, AP, 2013)		2.1
"Fluoranthene is a polycyclic aromatic hydrocarbon (PAH) and a principal constituent of PAH-contaminated aquatic systems. "( DNA damage produced in HaCaT cells by combined fluoranthene exposure and ultraviolet A irradiation.
Ekunwe, S; Hwang, HM; Yu, H; Zheng, B, 2004)		2.02
"Fluoranthene is a polycyclic aromatic hydrocarbon (PAH) commonly present in PAH-contaminated soils. "( Fluoranthene metabolism and associated proteins in Mycobacterium sp. JS14.
Keum, YS; Lee, KJ; Lee, SE; Li, QX; Seo, JS, 2007)		3.23
"Fluoranthene is a member of the family of Polycyclic Aromatic Hydrocarbon chemicals."( Vehicle-dependent disposition kinetics of fluoranthene in Fisher-344 rats.
Harris, DL; Hood, DB; Ramesh, A, 2008)		1.33
"Fluoranthene is a ubiquitous environmental pollutant. "( Assessment of the potential in vivo genotoxicity of fluoranthene.
Howard, WR; Proudlock, RJ; Statham, J; Stocker, KJ, 1996)		1.99
"Fluoranthene (FL) is a prevalent PAH contaminant in diverse environmental samples, and FL did not induce CYP1A1-dependent ethoxyresorufin O-deethylase (EROD) activity significantly in H4IIE cells."( Inhibition of CYP1A1-dependent activity by the polynuclear aromatic hydrocarbon (PAH) fluoranthene.
Randerath, K; Safe, SH; Willett, KL; Zhou, GD, 1998)		1.24

Effects

Fluoranthene (FLU) has shown relatively high toxicity to aquatic life as a priority polycyclic aromatic hydrocarbon. fluorene was more effective in inhibiting GJIC than fluorantene.

ExcerptReferenceRelevance
"Fluoranthene, which has an additional ring added to fluorene, was more effective in inhibiting GJIC than fluorene."( Nongenotoxic effects of polycyclic aromatic hydrocarbons and their oxygenation by-products on the intercellular communication of rat liver epithelial cells.
Lockwood, BR; Masten, SJ; Trosko, JE; Upham, BL, 1994)		1.01
"Fluoranthene (FLU) has shown relatively high toxicity to aquatic life as a priority polycyclic aromatic hydrocarbon (PAH). "( Comparison of the sensitivity between indigenous and exotic aquatic species for fluoranthene and derivation of water quality criteria (WQC).
Liu, X; Wu, J; Xia, F; Xu, G; Zheng, L, 2023)		2.58
"Fluoranthene, which has an additional ring added to fluorene, was more effective in inhibiting GJIC than fluorene."( Nongenotoxic effects of polycyclic aromatic hydrocarbons and their oxygenation by-products on the intercellular communication of rat liver epithelial cells.
Lockwood, BR; Masten, SJ; Trosko, JE; Upham, BL, 1994)		1.01

Toxicity

Fluoranthene was the most toxic chemical with a 96-h LC50 value of 32. subspicatus. With the exception of 9-hydroxyfluorene, all the other metabolites were 37 to approximately 3000 times less toxic than the parent material.

ExcerptReferenceRelevance
" The rates of photomodification of the three PAHs were rapid enough for the photooxidized compounds to contribute to toxicity, and the photomodified PAHs were more toxic than the parent compounds."( Photoinduced toxicity of three polycyclic aromatic hydrocarbons (fluoranthene, pyrene, and naphthalene) to the duckweed Lemna gibba L. G-3.
Dixon, DG; Greenberg, BM; Huang, XD; McConkey, BJ; Ren, L, 1994)		0.53
"The authors previously demonstrated that simulated solar radiation (SSR), with a fluence rate of only 40 mumol m-2 sec-1, increased polycyclic aromatic hydrocarbon (PAH) toxicity to the duckweed Lemna gibba and that PAHs photomodified in SSR (generally oxygenation of the ring system) are more toxic than the parent compounds (Huang et al."( Increased polycyclic aromatic hydrocarbon toxicity following their photomodification in natural sunlight: impacts on the duckweed Lemna gibba L. G-3.
Dixon, DG; Greenberg, BM; Huang, XD, 1995)		0.29
"Some compounds, accumulated by organisms, are transformed into toxic forms when irradiated with UV light."( Effects of different protective agents on the phototoxicity of fluoranthene to Daphnia magna.
Dave, G; Wernersson, AS, 1998)		0.54
" In chronic tests, sublethal concentrations of fluoranthene were toxic under both fluorescent and UV light, but as in most acute tests, UV light increased chronic toxicity approximately an order of magnitude."( Comparative toxicity of fluoranthene to freshwater and saltwater species under fluorescent and ultraviolet light.
Brooke, LT; Champlin, D; Cox, DA; Hansen, DJ; Poucher, S; Spehar, RL, 1999)		0.87
" These findings suggest that (1) species-specific and/or life history-specific factors, in part, determine the ability of an organism to repair photoactivated polycyclic aromatic hydrocarbon (PAH) damage during dark periods; and (2) predictions of the UV-induced toxic response of PAH in glochidia need only be based upon total UV dose (dose rate and duration) and PAH dose."( Photoperiod effects on the UV-induced toxicity of fluoranthene to freshwater mussel glochidia: absence of repair during dark periods.
Weinstein, JE, 2002)		0.57
" While multiple exposure is widely acknowledged, arguments are raised that adverse combined effects might not be evoked by mixtures of substances with dissimilar modes of action and being present at only low concentrations."( Mixture toxicity of priority pollutants at no observed effect concentrations (NOECs).
Altenburger, R; Consolaro, F; Gramatica, P; Scholze, M; Walter, H, 2002)		0.31
" Therefore, we exposed cultured rat Sertoli cells to a variety of PAHs to determine possible direct toxic effects on the cells of the seminiferous epithelium."( Polycyclic aromatic hydrocarbon-induced cytotoxicity in cultured rat Sertoli cells involves differential apoptotic response.
Kubinski, D; Raychoudhury, SS, 2003)		0.32
" The potential for photoinduced toxic effects from this requirement is evaluated."( The toxicity of fluoranthene to Hyalella azteca in sediment and water-only exposures under varying light spectra.
Landrum, PF; Meier, PG; Wilcoxen, SE, 2003)		0.66
" subspicatus revealed that with the exception of 9-hydroxyfluorene, which was only four times less toxic than fluoranthene, all the other metabolites were 37 to approximately 3000 times less toxic than the parent material."( Toxicity of fluoranthene and its biodegradation metabolites to aquatic organisms.
Bricelj, M; Leskovsek, H; Sepic, E, 2003)		0.91
"Fluroanthene (FLA) is a nonalternant representative of polycyclic aromatic hydrocarbon (PAH) family of toxic chemicals that are widely distributed in the environment."( Fluoranthene-induced neurobehavioral toxicity in F-344 rats.
Knuckles, ME; Saunders, CR; Shockley, DC, )		1.57
" tentans to fluoranthene as compared to the amphipods may be due, in part, to a potential toxic metabolite."( Time-dependent toxicity of fluoranthene to freshwater invertebrates and the role of biotransformation on lethal body residues.
Landrum, PF; Lydy, MJ; Schuler, LJ, 2004)		1
" The dose metric, J/cm2/ microg fluoranthene/g egg wet weight, provided the means to estimate risk as the depth where the LD50 level would be exceeded at realistic field PAH concentrations, based on estimates of UV-A exposure."( Photoactivated polycyclic aromatic hydrocarbon toxicity in medaka (Oryzias latipes) embryos: relevance to environmental risk in contaminated sites.
Adams, AD; Diamond, SA; Heinis, LJ; Highland, TL; Mattson, VR; Mount, DR; Simcik, MF, 2006)		0.62
" PBO alone was not particularly toxic to grass shrimp larvae."( Piperonyl butoxide enhances the bioconcentration and photoinduced toxicity of fluoranthene and benzo[a]pyrene to larvae of the grass shrimp (Palaemonetes pugio).
Garner, TR; Weinstein, JE, 2008)		0.57
" Fluoranthene was the most toxic chemical with a 96-h LC50 value of 32."( Toxicity of carbaryl, diquat dibromide, and fluoranthene, individually and in mixture, to larval grass shrimp, Palaemonetes pugio.
Chandler, AR; Chung, KW; Key, PB, 2008)		1.52
" In this study, formulated reference sediments spiked with toxic concentrations of copper, fluoranthene, and nonylphenol were subjected to whole sediment and interstitial water TIE treatments to evaluate Phase I and II TIE procedures for identifying the cause of toxicity to Hyalella azteca."( Evaluation of phase II toxicity identification evaluation methods for freshwater whole sediment and interstitial water.
Anderson, BS; Casteline, J; Clark, SL; Hunt, JW; Phillips, BM; Stewart, M; Tjeerdema, RS; Voorhees, JP, 2009)		0.57
" Body residues were based on the toxic equivalent body residue, which included the parent compound plus the organically extractable metabolites for FLU and the parent compound only for PCBz."( Joint toxicity of fluoranthene and pentachlorobenzene to Hyalella azteca and Chironomus dilutus.
Harwood, AD; Landrum, PF; Lydy, MJ; Schuler, LJ; Tripp, EM, 2009)		0.69
" Meanwhile, polycyclic aromatic hydrocarbons (PAHs), in the presence of ecologically relevant levels of ultraviolet radiation (UV), can be acutely toxic to aquatic species including fish and invertebrates."( Suspended C60 nanoparticles protect against short-term UV and fluoranthene photo-induced toxicity, but cause long-term cellular damage in Daphnia magna.
Edelmann, RE; Oris, JT; Yang, XY, 2010)		0.6
" This study demonstrated that at the selected concentrations, both C(60) and fluoranthene evoke toxic responses and genetic damage."( Merging nano-genotoxicology with eco-genotoxicology: an integrated approach to determine interactive genotoxic and sub-lethal toxic effects of C(60) fullerenes and fluoranthene in marine mussels, Mytilus sp.
Al-Subiai, SN; Arlt, VM; Frickers, PE; Jha, AN; Lead, JR; Moody, AJ; Readman, JW; Stolpe, B, 2012)		0.8
" For acute effects, fluoranthene was more toxic than benz(a)anthracene, with LOECs of 50."( Toxicity of benz(a)anthracene and fluoranthene to marine phytoplankton in culture: does cell size really matter?
Ben Othman, H; Hlaili, AS; Le Floc'h, E; Leboulanger, C; Mabrouk, HH, 2012)		0.98
"Dynamic models for toxic effects [toxicokinetic-toxicodynamic (TKTD) models] are increasingly used in the analysis of toxicity data for single-chemical exposure."( Dynamic modeling of sublethal mixture toxicity in the nematode Caenorhabditis elegans.
Cedergreen, N; Gudmundsdóttir, EM; Jager, T, 2014)		0.4
" The most toxic fraction contained several known aryl hydrocarbon receptor (AhR) agonists (e."( Effect-directed analysis of Elizabeth River porewater: developmental toxicity in zebrafish (Danio rerio).
Clark, BW; Cooper, EM; Di Giulio, RT; Fang, M; Ferguson, PL; Garner, LV; Getzinger, GJ; Stapleton, HM, 2014)		0.4
"The aryl hydrocarbon receptor (AHR) is a ligand-activated transcription factor that mediates many of the toxic effects of dioxin-like compounds (DLCs) and some polycyclic aromatic hydrocarbons (PAHs)."( Zebrafish cardiotoxicity: the effects of CYP1A inhibition and AHR2 knockdown following exposure to weak aryl hydrocarbon receptor agonists.
Brown, DR; Clark, BW; Di Giulio, RT; Garner, LV, 2015)		0.42
" Therefore, we aimed to determine the toxic effects of PAHs on earthworms."( Determination of biomarkers for polycyclic aromatic hydrocarbons (PAHs) toxicity to earthworm (Eisenia fetida).
Cho, K; Jeon, HJ; Lee, SE; Mo, HH; Nam, TH; Ok, YS, 2015)		0.42
" Overall these results suggest that under the experimental conditions of our study micro-PS led to direct toxic effects at tissue, cellular and molecular levels, and modulated fluoranthene kinetics and toxicity in marine mussels."( Exposure of marine mussels Mytilus spp. to polystyrene microplastics: Toxicity and influence on fluoranthene bioaccumulation.
Albentosa, M; Cassone, AL; Fabioux, C; Frère, L; González Fernández, C; Guyomarch, J; Hégaret, H; Huvet, A; Lacroix, C; Lambert, C; Le Goïc, N; Paul-Pont, I; Soudant, P; Sussarellu, R, 2016)		0.85
" The toxic effects of the PFLT treatment on PSII's performance were more pronounced."( Photosynthetic response in wheat plants caused by the phototoxicity of fluoranthene.
Jajoo, A; Tomar, RS, 2019)		0.75

Pharmacokinetics

ExcerptReferenceRelevance
" The current work examined the validity of the pharmacodynamic approach using AMAP isomers from three different ring systems that were known to exhibit a spectrum of activity against the P388 tumor in vivo."( Evaluation of arylmethylaminopropanediols by a novel in vitro pharmacodynamic assay: correlation with antitumor activity in vivo.
Adams, DJ; Bair, KW; Knick, VC; Tuttle, RL; Watkins, PJ, 1990)		0.28

Compound-Compound Interactions

ExcerptReferenceRelevance
" In this work, aiming at the actual problems that water environment is polluted and human health is threatened by PAHs, surface enhanced Raman spectroscopy (SERS) combined with Random Forest (RF) calibration models were used to quantitative analysis of phenanthrene and fluoranthene in water."( Quantitative analysis of polycyclic aromatic hydrocarbons (PAHs) in water by surface-enhanced Raman spectroscopy (SERS) combined with Random Forest.
Chen, T; Fu, H; Guo, M; Li, H; Li, M; Tang, H; Zhang, T; Zhang, Y, 2023)		1.09

Bioavailability

C60 fullerenes may act in similar ways as dissolved organic matter (DOM) by altering the bioavailability of PAHs. Tween 80 exhibited the best solubilization capacity for fluoranthene among three surfactants.

ExcerptReferenceRelevance
" Growth of mixed cultures with phenanthrene and fluoranthene solubilized by a nonionic surfactant prior to inoculation was exponential, indicating a high bioavailability of the solubilized hydrocarbons."( Degradation of polycyclic aromatic hydrocarbons in the presence of synthetic surfactants.
Tiehm, A, 1994)		0.54
" The results suggest that some phytogenic surfactants might improve PAH bioavailability in rhizospheres."( Influence of phytogenic surfactants (quillaya saponin and soya lecithin) on bio-elimination of phenanthrene and fluoranthene by three bacteria.
Haegel, FH; Kleespies, M; Kneifel, H; Papaderos, A; Soeder, CJ; Webb, L, 1996)		0.51
" Bioaccumulation was found to be reduced by changes in bioavailability associated with aging of the PAH-amended soil."( Earthworm and food interactions on bioaccumulation and disappearance in soil of polycyclic aromatic hydrocarbons: studies on phenanthrene and fluoranthene.
Bodt, J; Immerzeel, J; Ma, WC, 1995)		0.49
"Surfactants are known to increase the apparent aqueous solubility of polycyclic aromatic hydrocarbons (PAHs) and may thus be used to enhance the bioavailability and thereby to stimulate the biodegradation of these hydrophobic compounds."( Effect of calcium on the surfactant tolerance of a fluoranthene degrading bacterium.
Karlson, U; Willumsen, PA, 1998)		0.55
"Polycyclic aromatic hydrocarbon (PAHs)-degrading bacteria may enhance the bioavailability of PAHs by excreting biosurfactants, by production of extracellular polymeric substances, or by forming biofilms."( Evaluation of bacterial strategies to promote the bioavailability of polycyclic aromatic hydrocarbons.
Johnsen, AR; Karlson, U, 2004)		0.32
" These results demonstrate that PAH sorption and most likely bioavailability are influenced strongly by the presence of BC of different types, while sorption of a nonplanar PCB was affected to a lesser degree."( Sorption of 2,4'-dichlorobiphenyl and fluoranthene to a marine sediment amended with different types of black carbon.
Burgess, RM; Cantwell, MG; Perron, MM; Ryba, SA; Thibodeau, LM; Tien, R, 2004)		0.59
" Through processes such as deposit-feeding and enhancement of microbial metabolic activity PAHs may be remobilized from the sediment compartment, and either transferred to organisms at higher trophic levels or to the overlying water column, both processes inevitably changing the bioavailability of the PAH."( Influence of biotransformation on trophic transfer of the PAH, fluoranthene.
Forbes, VE; Palmqvist, A; Rasmussen, LJ, 2006)		0.57
"Polycyclic aromatic hydrocarbon (PAH) bioavailability to Hyalella azteca was determined in 97 sediments from six former manufactured-gas plants and two aluminum smelter sites."( Predicting bioavailability of sediment polycyclic aromatic hydrocarbons to Hyalella azteca using equilibrium partitioning, supercritical fluid extraction, and pore water concentrations.
Azzolina, NA; Hawthorne, SB; Kreitinger, JP; Neuhauser, EF, 2007)		0.34
" The vehicle-dependent bioavailability of FLA suggests a need for the judicious selection of vehicles in evaluating oral toxicity studies for risk assessment purposes."( Vehicle-dependent disposition kinetics of fluoranthene in Fisher-344 rats.
Harris, DL; Hood, DB; Ramesh, A, 2008)		0.61
" Toxic unit analysis based on median lethal concentrations (LC50s) allowed for the comparison of chemical concentrations among treatments, and demonstrated that the bioavailability of some chemicals was reduced in some samples and treatments."( Evaluation of phase II toxicity identification evaluation methods for freshwater whole sediment and interstitial water.
Anderson, BS; Casteline, J; Clark, SL; Hunt, JW; Phillips, BM; Stewart, M; Tjeerdema, RS; Voorhees, JP, 2009)		0.35
", C60 fullerenes) may act in similar ways as dissolved organic matter (DOM) by altering the bioavailability of PAHs, the objective of this research was to determine the effect of suspended C60 on the photo-induced toxicity of fluoranthene."( Suspended C60 nanoparticles protect against short-term UV and fluoranthene photo-induced toxicity, but cause long-term cellular damage in Daphnia magna.
Edelmann, RE; Oris, JT; Yang, XY, 2010)		0.79
"The bioavailability of PAHs in sedimentary pore waters can be accurately determined by application of PDMS fibers (without requiring negligible depletion) in the presence of natural DOM with different sorption affinity for PAHs."( Influence of temperature and origin of dissolved organic matter on the partitioning behavior of polycyclic aromatic hydrocarbons.
Govers, HA; Haftka, JJ; Parsons, JR, 2010)		0.36
" These feeds were chosen to generate different levels of PAH bioavailability and cometabolism within the reactors."( PAH fate during the anaerobic digestion of contaminated sludge: Do bioavailability and/or cometabolism limit their biodegradation?
Barret, M; Carrère, H; Delgadillo, L; Patureau, D, 2010)		0.36
" Tween 80 exhibited the best solubilization capacity for fluoranthene among three surfactants and its bioavailability decreased with an increase in its concentration and its degradation kinetics fit well with the first-order of power index model."( Degradation of fluoranthene by a newly isolated strain of Herbaspirillum chlorophenolicum from activated sludge.
He, GH; Qiu, YP; Shi, XQ; Wu, HY; Wu, JC; Xu, HX; Zhang, JF, 2011)		0.97
" Although CNTs have a high adsorption capacity for PAHs and these contaminants can co-occur in the environment, few studies have characterized the bioavailability of CNT-adsorbed PAHs to fish."( Influence of carbon nanotubes on the bioavailability of fluoranthene.
Apul, OG; Karanfil, T; Klaine, SJ; Linard, EN; van den Hurk, P, 2015)		0.66
"Recent studies investigating the influence of carbon nanotubes (CNTs) on the bioavailability of organic contaminants have mostly focused on single-solute systems; however, a more likely scenario in the natural environment is a multisolute system where chemical interactions at the surface of the CNT may alter the bioavailability of these chemicals."( Competitive Adsorption of Polycyclic Aromatic Hydrocarbons to Carbon Nanotubes and the Impact on Bioavailability to Fathead Minnow (Pimephales promelas).
Karanfil, T; Lee, CM; Linard, EN; van den Hurk, P, 2020)		0.56
" These findings indicate that omega GST may play an important role in the phase II detoxification of PAHs in polychaete worms, and the persistence and bioavailability of PAHs may depend on benzene rings."( Expression profile of a novel glutathione S-transferase gene in the marine polychaete Perinereis aibuhitensis in short-term responses to phenanthrene, fluoranthene, and benzo[α]pyrene.
Li, D; Ma, X; Wang, L; Wang, Y; Yang, D; Yang, X; Yuan, X; Zhang, A; Zhao, H; Zhou, Y, 2021)		0.82

Dosage Studied

Microarray was used to identify adult- and juvenile-specific transcript profiles in untreated animals. Dose-response curves based on chemical concentration and light intensity revealed that the order of phytotoxic strength was fluoranthene > pyrene > naphthalene.

ExcerptRelevanceReference
" Dose-response curves based on chemical concentration and light intensity revealed that the order of phytotoxic strength was fluoranthene > pyrene > naphthalene."( Photoinduced toxicity of three polycyclic aromatic hydrocarbons (fluoranthene, pyrene, and naphthalene) to the duckweed Lemna gibba L. G-3.
Dixon, DG; Greenberg, BM; Huang, XD; McConkey, BJ; Ren, L, 1994)		0.73
" Liver tumors (nodular hyperplasia) appeared only in FA-treated males but no dose-response relationship was evident."( Induction of lung and liver tumors by fluoranthene in a preweanling CD-1 mouse bioassay.
Busby, WF; Wang, JS, 1993)		0.56
" However, concomitant exposure to both caused a nonlinear dose-response in cytotoxicity to HaCat cells."( DNA damage produced in HaCaT cells by combined fluoranthene exposure and ultraviolet A irradiation.
Ekunwe, S; Hwang, HM; Yu, H; Zheng, B, 2004)		0.58
" Dose-response curves for growth inhibition were determined and four concentrations eliciting from "no effect" up to a severe growth inhibition were chosen for further investigation to detect alterations at gene expression level by Real-Time PCR."( Gene regulation in the marine diatom Thalassiosira pseudonana upon exposure to polycyclic aromatic hydrocarbons (PAHs).
Bopp, SK; Lettieri, T, 2007)		0.34
"A series of dose-response experiments was conducted to compare the relative sensitivities of toxicity test protocols using the amphipods Ampelisca abdita and Eohaustorius estuarius."( Relative sensitivities of toxicity test protocols with the amphipods Eohaustorius estuarius and Ampelisca abdita.
Anderson, BS; Clark, S; Hunt, JW; Lowe, S; Phillips, BM; Tjeerdema, RS; Vorhees, J, 2008)		0.35
" The results indicated that significant dose-response relationship was observed between ABA contents and the concentrations of single fluoranthene and combined pollution of fluoranthene and benzo(a)pyrene, and ABA content responded more intensive to single fluoranthene than to combined treatment."( [Dose-response relationships between endogenous phytohormones of high plant and concentrations of fluoranthene and benzo(a)pyrene in soils].
Li, XY; Song, YF; Sun, TH; Zhou, QX, 2007)		0.76
" In summary, our findings reiterate that absorption characteristics of FLA were governed by the dose as well as the dosing vehicle."( Vehicle-dependent disposition kinetics of fluoranthene in Fisher-344 rats.
Harris, DL; Hood, DB; Ramesh, A, 2008)		0.61
" The microarray was used to identify adult- and juvenile-specific transcript profiles in untreated animals and to determine dose-response transcription profiles following exposure to three xenobiotics from different chemical classes: inorganic (the metal cadmium), organic (the polycyclic aromatic hydrocarbon fluoranthene), and agrochemical (the herbicide atrazine)."( Transcriptome profiling of developmental and xenobiotic responses in a keystone soil animal, the oligochaete annelid Lumbricus rubellus.
Blaxter, ML; Hankard, PK; Hedley, BA; Jonker, MJ; Kille, P; Lister, LJ; Morgan, AJ; Owen, J; Spurgeon, DJ; Stürzenbaum, SR; Svendsen, C; Wren, J, 2008)		0.52
" Embryos were dosed from 24 to 120 h post-fertilization (hpf) and were analyzed for induction of CYP1 enzymatic activity as measured by the ethoxyresorufin-O-deethylase (EROD) assay, cardiac deformities, and BaP metabolic profile."( Effect of CYP1A inhibition on the biotransformation of benzo[a]pyrene in two populations of Fundulus heteroclitus with different exposure histories.
Di Giulio, RT; Willett, KL; Wills, LP; Zhu, S, 2009)		0.35
" The freely dissolved concentration in a sample is controlled by passive dosing from silicone (poly(dimethylsiloxane)), and the total sample concentration at equilibrium is measured."( Passive dosing to determine the speciation of hydrophobic organic chemicals in aqueous samples.
Birch, H; Gouliarmou, V; Lützhøft, HC; Mayer, P; Mikkelsen, PS, 2010)		0.36
" To overcome these, a new experimental approach based on passive dosing is presented."( Dynamic passive dosing for studying the biotransformation of hydrophobic organic chemicals: microbial degradation as an example.
Karlson, UG; Mayer, P; Rein, A; Smith, KE; Trapp, S, 2012)		0.38
" This work also shows the potential of the passive dosing method to obtain conversion factors between total concentrations, which are needed for comparison with water quality criteria, and freely dissolved concentrations, which are more related to toxicity and obtained by the use of most passive samplers."( Partitioning of fluoranthene between free and bound forms in stormwater runoff and other urban discharges using passive dosing.
Birch, H; Lützhøft, HC; Mayer, P; Mikkelsen, PS, 2012)		0.72
" These modeling results are compared to a more traditional independent-action approach based on the dose-response curves for a single end point at a single time point."( Dynamic modeling of sublethal mixture toxicity in the nematode Caenorhabditis elegans.
Cedergreen, N; Gudmundsdóttir, EM; Jager, T, 2014)		0.4
" We also dosed with benzo[k]fluoranthene (BkF) and showed significant induction of CYP1A activity, with no concurrent increase in CYP3A activity."( A non-destructive BFCOD assay for in vivo measurement of cytochrome P450 3A (CYP3A) enzyme activity in fish embryos and larvae.
Carey, AN; Matson, CW; Oziolor, EM, 2017)		0.75
" In this study, the effects of sodium alginate (SA) dosage on the characteristics of immobilized bacterial beads were investigated."( Degradation of phenanthrene and fluoranthene in a slurry bioreactor using free and Ca-alginate-immobilized Sphingomonas pseudosanguinis and Pseudomonas stutzeri bacteria.
Ji, F; Tang, H; Wang, B; Xu, X; Yao, X, 2019)		0.8
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Drug Classes (1)

ClassDescription
ortho- and peri-fused polycyclic arene
[compound class information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]

Protein Targets (35)

Potency Measurements

ProteinTaxonomyMeasurementAverage (µ)Min (ref.)Avg (ref.)Max (ref.)Bioassay(s)
Chain A, HADH2 proteinHomo sapiens (human)Potency39.81070.025120.237639.8107AID886; AID893
Chain B, HADH2 proteinHomo sapiens (human)Potency39.81070.025120.237639.8107AID886; AID893
Chain A, JmjC domain-containing histone demethylation protein 3AHomo sapiens (human)Potency25.11890.631035.7641100.0000AID504339
LuciferasePhotinus pyralis (common eastern firefly)Potency48.87050.007215.758889.3584AID1224835; AID588342
acid sphingomyelinaseHomo sapiens (human)Potency31.622814.125424.061339.8107AID504937
thioredoxin reductaseRattus norvegicus (Norway rat)Potency35.48130.100020.879379.4328AID588456
AR proteinHomo sapiens (human)Potency13.34850.000221.22318,912.5098AID1259243; AID1259247; AID743035; AID743063
apical membrane antigen 1, AMA1Plasmodium falciparum 3D7Potency25.11890.707912.194339.8107AID720542
aldehyde dehydrogenase 1 family, member A1Homo sapiens (human)Potency39.81070.011212.4002100.0000AID1030
thyroid stimulating hormone receptorHomo sapiens (human)Potency39.81070.001318.074339.8107AID926; AID938
estrogen receptor 2 (ER beta)Homo sapiens (human)Potency10.97030.000657.913322,387.1992AID1259377
nuclear receptor subfamily 1, group I, member 3Homo sapiens (human)Potency21.98440.001022.650876.6163AID1224838; AID1224839; AID1224893
progesterone receptorHomo sapiens (human)Potency36.65020.000417.946075.1148AID1346795
retinoic acid nuclear receptor alpha variant 1Homo sapiens (human)Potency30.77820.003041.611522,387.1992AID1159552; AID1159555
retinoid X nuclear receptor alphaHomo sapiens (human)Potency46.00790.000817.505159.3239AID1159527; AID588544; AID588546
estrogen-related nuclear receptor alphaHomo sapiens (human)Potency31.11530.001530.607315,848.9004AID1224841; AID1224842; AID1259401
pregnane X nuclear receptorHomo sapiens (human)Potency65.14000.005428.02631,258.9301AID1346982
estrogen nuclear receptor alphaHomo sapiens (human)Potency40.99740.000229.305416,493.5996AID743069; AID743075; AID743077; AID743078; AID743079
67.9K proteinVaccinia virusPotency22.38720.00018.4406100.0000AID720579
bromodomain adjacent to zinc finger domain 2BHomo sapiens (human)Potency22.38720.707936.904389.1251AID504333
peroxisome proliferator-activated receptor deltaHomo sapiens (human)Potency47.39350.001024.504861.6448AID588534; AID588535
euchromatic histone-lysine N-methyltransferase 2Homo sapiens (human)Potency3.16230.035520.977089.1251AID504332
aryl hydrocarbon receptorHomo sapiens (human)Potency76.95880.000723.06741,258.9301AID743085
activating transcription factor 6Homo sapiens (human)Potency48.16620.143427.612159.8106AID1159516; AID1159519
nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 (p105), isoform CRA_aHomo sapiens (human)Potency31.271319.739145.978464.9432AID1159509
Histone H2A.xCricetulus griseus (Chinese hamster)Potency126.79300.039147.5451146.8240AID1224845
serine-protein kinase ATM isoform aHomo sapiens (human)Potency35.48130.707925.111941.2351AID485349
chromobox protein homolog 1Homo sapiens (human)Potency50.11870.006026.168889.1251AID540317
potassium voltage-gated channel subfamily H member 2 isoform dHomo sapiens (human)Potency12.58930.01789.637444.6684AID588834
mitogen-activated protein kinase 1Homo sapiens (human)Potency39.81070.039816.784239.8107AID995
nuclear factor NF-kappa-B p105 subunit isoform 1Homo sapiens (human)Potency50.11874.466824.832944.6684AID651749
nuclear factor erythroid 2-related factor 2 isoform 1Homo sapiens (human)Potency30.63790.000627.21521,122.0200AID651741; AID720636
lethal(3)malignant brain tumor-like protein 1 isoform IHomo sapiens (human)Potency28.18380.075215.225339.8107AID485360
lethal factor (plasmid)Bacillus anthracis str. A2012Potency15.84890.020010.786931.6228AID912
Guanine nucleotide-binding protein GHomo sapiens (human)Potency4.46681.995325.532750.1187AID624287
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Biological Processes (5)

Processvia Protein(s)Taxonomy
negative regulation of inflammatory response to antigenic stimulusGuanine nucleotide-binding protein GHomo sapiens (human)
renal water homeostasisGuanine nucleotide-binding protein GHomo sapiens (human)
G protein-coupled receptor signaling pathwayGuanine nucleotide-binding protein GHomo sapiens (human)
regulation of insulin secretionGuanine nucleotide-binding protein GHomo sapiens (human)
cellular response to glucagon stimulusGuanine nucleotide-binding protein GHomo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Molecular Functions (2)

Processvia Protein(s)Taxonomy
G protein activityGuanine nucleotide-binding protein GHomo sapiens (human)
adenylate cyclase activator activityGuanine nucleotide-binding protein GHomo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Ceullar Components (1)

Processvia Protein(s)Taxonomy
plasma membraneGuanine nucleotide-binding protein GHomo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Bioassays (21)

Assay IDTitleYearJournalArticle
AID588497High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set2010Current protocols in cytometry, Oct, Volume: Chapter 13Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588497High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set2006Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5
Microsphere-based protease assays and screening application for lethal factor and factor Xa.
AID588497High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set2010Assay and drug development technologies, Feb, Volume: 8, Issue:1
High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID588499High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set2010Current protocols in cytometry, Oct, Volume: Chapter 13Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588499High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set2006Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5
Microsphere-based protease assays and screening application for lethal factor and factor Xa.
AID588499High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set2010Assay and drug development technologies, Feb, Volume: 8, Issue:1
High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID1347083qHTS for Inhibitors of the Functional Ribonucleoprotein Complex (vRNP) of Lassa (LASV) Arenavirus: Viability assay - alamar blue signal for LASV Primary Screen2020Antiviral research, 01, Volume: 173A cell-based, infectious-free, platform to identify inhibitors of lassa virus ribonucleoprotein (vRNP) activity.
AID588501High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set2010Current protocols in cytometry, Oct, Volume: Chapter 13Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588501High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set2006Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5
Microsphere-based protease assays and screening application for lethal factor and factor Xa.
AID588501High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set2010Assay and drug development technologies, Feb, Volume: 8, Issue:1
High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID1745845Primary qHTS for Inhibitors of ATXN expression
AID504812Inverse Agonists of the Thyroid Stimulating Hormone Receptor: HTS campaign2010Endocrinology, Jul, Volume: 151, Issue:7
A small molecule inverse agonist for the human thyroid-stimulating hormone receptor.
AID1347082qHTS for Inhibitors of the Functional Ribonucleoprotein Complex (vRNP) of Lassa (LASV) Arenavirus: LASV Primary Screen - GLuc reporter signal2020Antiviral research, 01, Volume: 173A cell-based, infectious-free, platform to identify inhibitors of lassa virus ribonucleoprotein (vRNP) activity.
AID651635Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression
AID1347086qHTS for Inhibitors of the Functional Ribonucleoprotein Complex (vRNP) of Lymphocytic Choriomeningitis Arenaviruses (LCMV): LCMV Primary Screen - GLuc reporter signal2020Antiviral research, 01, Volume: 173A cell-based, infectious-free, platform to identify inhibitors of lassa virus ribonucleoprotein (vRNP) activity.
AID504810Antagonists of the Thyroid Stimulating Hormone Receptor: HTS campaign2010Endocrinology, Jul, Volume: 151, Issue:7
A small molecule inverse agonist for the human thyroid-stimulating hormone receptor.
AID1159607Screen for inhibitors of RMI FANCM (MM2) intereaction2016Journal of biomolecular screening, Jul, Volume: 21, Issue:6
A High-Throughput Screening Strategy to Identify Protein-Protein Interaction Inhibitors That Block the Fanconi Anemia DNA Repair Pathway.
AID603957Octanol-water partition coefficient, log P of the compound2008European journal of medicinal chemistry, Apr, Volume: 43, Issue:4
QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.
AID160321Competition for [3H]benzo[a]pyrene-binding site of polycyclic aromatic hydrocarbon binding protein (PBP) from mouse liver1990Journal of medicinal chemistry, Feb, Volume: 33, Issue:2
Voronoi binding site model of a polycyclic aromatic hydrocarbon binding protein.
AID1794808Fluorescence-based screening to identify small molecule inhibitors of Plasmodium falciparum apicoplast DNA polymerase (Pf-apPOL).2014Journal of biomolecular screening, Jul, Volume: 19, Issue:6
A High-Throughput Assay to Identify Inhibitors of the Apicoplast DNA Polymerase from Plasmodium falciparum.
AID1794808Fluorescence-based screening to identify small molecule inhibitors of Plasmodium falciparum apicoplast DNA polymerase (Pf-apPOL).
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Research

Studies (544)

TimeframeStudies, This Drug (%)All Drugs %
pre-199025 (4.60)18.7374
1990's62 (11.40)18.2507
2000's168 (30.88)29.6817
2010's215 (39.52)24.3611
2020's74 (13.60)2.80
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Market Indicators

Research Demand Index: 55.65

According to the monthly volume, diversity, and competition of internet searches for this compound, as well the volume and growth of publications, there is estimated to be very strong demand-to-supply ratio for research on this compound.

MetricThis Compound (vs All)
Research Demand Index55.65 (24.57)
Research Supply Index6.32 (2.92)
Research Growth Index5.04 (4.65)
Search Engine Demand Index91.80 (26.88)
Search Engine Supply Index2.00 (0.95)

This Compound (55.65)

All Compounds (24.57)

Study Types

Publication TypeThis drug (%)All Drugs (%)
Trials0 (0.00%)5.53%
Reviews3 (0.54%)6.00%
Case Studies0 (0.00%)4.05%
Observational0 (0.00%)0.25%
Other551 (99.46%)84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]
SubstanceRelationship StrengthStudiesTrialsClassesRoles
ethylene dichloride
ethylene dichloride: RN given refers to 1,2-isomer; structure given in first source. 1,2-dichloroethane : A member of the class of chloroethanes substituted by two chloro groups at positions 1 and 2.		2.0410chloroethaneshepatotoxic agent;
mutagen;
non-polar solvent
1,2,4-trichlorobenzene
1,2,4-trichlorobenzene : A trichlorobenzene with chloro substituents at positions 1, 2 and 4.		2.0410trichlorobenzene
protocatechuic acid
protocatechuic acid: RN given refers to parent cpd; structure. 3,4-dihydroxybenzoic acid : A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4.		2.4620catechols;
dihydroxybenzoic acid		antineoplastic agent;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor;
human xenobiotic metabolite;
plant metabolite
ammonium hydroxide
azane : Saturated acyclic nitrogen hydrides having the general formula NnHn+2.		2.420azane;
gas molecular entity;
mononuclear parent hydride		EC 3.5.1.4 (amidase) inhibitor;
metabolite;
mouse metabolite;
neurotoxin;
NMR chemical shift reference compound;
nucleophilic reagent;
refrigerant
benzene
[no description available]		2.9840aromatic annulene;
benzenes;
volatile organic compound		carcinogenic agent;
environmental contaminant;
non-polar solvent
carbon monoxide
Carbon Monoxide: Carbon monoxide (CO). A poisonous colorless, odorless, tasteless gas. It combines with hemoglobin to form carboxyhemoglobin, which has no oxygen carrying capacity. The resultant oxygen deprivation causes headache, dizziness, decreased pulse and respiratory rates, unconsciousness, and death. (From Merck Index, 11th ed). carbon monoxide : A one-carbon compound in which the carbon is joined only to a single oxygen. It is a colourless, odourless, tasteless, toxic gas.		2.0210carbon oxide;
gas molecular entity;
one-carbon compound		biomarker;
EC 1.9.3.1 (cytochrome c oxidase) inhibitor;
human metabolite;
ligand;
metabolite;
mitochondrial respiratory-chain inhibitor;
mouse metabolite;
neurotoxin;
neurotransmitter;
P450 inhibitor;
probe;
signalling molecule;
vasodilator agent
methane
Methane: The simplest saturated hydrocarbon. It is a colorless, flammable gas, slightly soluble in water. It is one of the chief constituents of natural gas and is formed in the decomposition of organic matter. (Grant & Hackh's Chemical Dictionary, 5th ed). methane : A one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161degreeC).		3.0140alkane;
gas molecular entity;
mononuclear parent hydride;
one-carbon compound		bacterial metabolite;
fossil fuel;
greenhouse gas
salicylic acid
Scalp: The outer covering of the calvaria. It is composed of several layers: SKIN; subcutaneous connective tissue; the occipitofrontal muscle which includes the tendinous galea aponeurotica; loose connective tissue; and the pericranium (the PERIOSTEUM of the SKULL).		7.4720monohydroxybenzoic acidalgal metabolite;
antifungal agent;
antiinfective agent;
EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor;
keratolytic drug;
plant hormone;
plant metabolite
octane
Octanes: Eight-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives.. octane : A straight chain alkane composed of 8 carbon atoms.		2.0410alkanexenobiotic
phloroglucinol
Phloroglucinol: A trinitrobenzene derivative with antispasmodic properties that is used primarily as a laboratory reagent.. phloroglucinol : A benzenetriol with hydroxy groups at position 1, 3 and 5.		2.0810benzenetriol;
phenolic donor		algal metabolite
guaiacol
Guaiacol: An agent thought to have disinfectant properties and used as an expectorant. (From Martindale, The Extra Pharmacopoeia, 30th ed, p747). methylcatechol : Any member of the class of catechols carrying one or more methyl substituents.. guaiacol : A monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.		3.150guaiacolsdisinfectant;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
expectorant;
plant metabolite
dimethyl sulfoxide
Dimethyl Sulfoxide: A highly polar organic liquid, that is used widely as a chemical solvent. Because of its ability to penetrate biological membranes, it is used as a vehicle for topical application of pharmaceuticals. It is also used to protect tissue during CRYOPRESERVATION. Dimethyl sulfoxide shows a range of pharmacological activity including analgesia and anti-inflammation.. dimethyl sulfoxide : A 2-carbon sulfoxide in which the sulfur atom has two methyl substituents.		2.3820sulfoxide;
volatile organic compound		alkylating agent;
antidote;
Escherichia coli metabolite;
geroprotector;
MRI contrast agent;
non-narcotic analgesic;
polar aprotic solvent;
radical scavenger
glycine
[no description available]		3.1450alpha-amino acid;
amino acid zwitterion;
proteinogenic amino acid;
serine family amino acid		EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor;
fundamental metabolite;
hepatoprotective agent;
micronutrient;
neurotransmitter;
NMDA receptor agonist;
nutraceutical
indole
[no description available]		2.0210indole;
polycyclic heteroarene		Escherichia coli metabolite
indoleacetic acid
indoleacetic acid: RN given refers to unlabeled parent cpd; structure in Merck Index, 9th ed, #4841. auxin : Any of a group of compounds, both naturally occurring and synthetic, that induce cell elongation in plant stems (from Greek alphaupsilonxialphanuomega, "to grow").. indole-3-acetic acid : A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1H-indol-3-yl group.		2.6120indole-3-acetic acids;
monocarboxylic acid		auxin;
human metabolite;
mouse metabolite;
plant hormone;
plant metabolite
naphthalene
[no description available]		4.24170naphthalenes;
ortho-fused bicyclic arene		apoptosis inhibitor;
carcinogenic agent;
environmental contaminant;
mouse metabolite;
plant metabolite;
volatile oil component
nickel
Nickel: A trace element with the atomic symbol Ni, atomic number 28, and atomic weight 58.69. It is a cofactor of the enzyme UREASE.. nickel ion : A nickel atom having a net electric charge.. nickel atom : Chemical element (nickel group element atom) with atomic number 28.		2.5520metal allergen;
nickel group element atom		epitope;
micronutrient
niacinamide
nicotinamide : A pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group.		2.0410pyridine alkaloid;
pyridinecarboxamide;
vitamin B3		anti-inflammatory agent;
antioxidant;
cofactor;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor;
EC 3.5.1.98 (histone deacetylase) inhibitor;
Escherichia coli metabolite;
geroprotector;
human urinary metabolite;
metabolite;
mouse metabolite;
neuroprotective agent;
Saccharomyces cerevisiae metabolite;
Sir2 inhibitor
nitrates
Nitrates: Inorganic or organic salts and esters of nitric acid. These compounds contain the NO3- radical.		2.7830monovalent inorganic anion;
nitrogen oxoanion;
reactive nitrogen species
nitrites
Nitrites: Salts of nitrous acid or compounds containing the group NO2-. The inorganic nitrites of the type MNO2 (where M=metal) are all insoluble, except the alkali nitrites. The organic nitrites may be isomeric, but not identical with the corresponding nitro compounds. (Grant & Hackh's Chemical Dictionary, 5th ed)		2.420monovalent inorganic anion;
nitrogen oxoanion;
reactive nitrogen species		human metabolite
orotic acid
Orotic Acid: An intermediate product in PYRIMIDINE synthesis which plays a role in chemical conversions between DIHYDROFOLATE and TETRAHYDROFOLATE.. orotic acid : A pyrimidinemonocarboxylic acid that is uracil bearing a carboxy substituent at position C-6.		2.0410pyrimidinemonocarboxylic acidEscherichia coli metabolite;
metabolite;
mouse metabolite
4-aminobenzoic acid
4-Aminobenzoic Acid: An aminobenzoic acid isomer that combines with pteridine and GLUTAMIC ACID to form FOLIC ACID. The fact that 4-aminobenzoic acid absorbs light throughout the UVB range has also resulted in its use as an ingredient in SUNSCREENS.. 4-ammoniobenzoate : A zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-aminobenzoic acid.. 4-aminobenzoic acid : An aminobenzoic acid in which the amino group is para to the carboxy group.		2.0410aminobenzoic acid;
aromatic amino-acid zwitterion		allergen;
Escherichia coli metabolite;
plant metabolite
parathion
[no description available]		2.0110C-nitro compound;
organic thiophosphate;
organothiophosphate insecticide		acaricide;
agrochemical;
avicide;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor;
mouse metabolite
pentachlorophenol
PENTA: structure given in first source		2.4120aromatic fungicide;
chlorophenol;
organochlorine pesticide;
pentachlorobenzenes		human xenobiotic metabolite
phenanthrene
phenanthrene : A polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.'		7.131270ortho-fused polycyclic arene;
ortho-fused tricyclic hydrocarbon;
phenanthrenes		environmental contaminant;
mouse metabolite
phenol
[no description available]		7.4110phenolsantiseptic drug;
disinfectant;
human xenobiotic metabolite;
mouse metabolite
phthalic acid
phthalic acid: RN given refers to parent cpd; structure in Merck Index, 9th ed, #7178. phthalic acid : A benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions.		2.7430benzenedicarboxylic acidhuman xenobiotic metabolite
dimethyl sulfide
dimethyl sulfide: structure. dimethyl sulfide : A methyl sulfide in which the sulfur atom is substituted by two methyl groups. It is produced naturally by some marine algae.. methyl sulfide : Any aliphatic sulfide in which at least one of the organyl groups attached to the sulfur is a methyl group.		2.0410aliphatic sulfidealgal metabolite;
bacterial xenobiotic metabolite;
EC 3.5.1.4 (amidase) inhibitor;
Escherichia coli metabolite;
marine metabolite
succinic acid
Succinic Acid: A water-soluble, colorless crystal with an acid taste that is used as a chemical intermediate, in medicine, the manufacture of lacquers, and to make perfume esters. It is also used in foods as a sequestrant, buffer, and a neutralizing agent. (Hawley's Condensed Chemical Dictionary, 12th ed, p1099; McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed, p1851). succinic acid : An alpha,omega-dicarboxylic acid resulting from the formal oxidation of each of the terminal methyl groups of butane to the corresponding carboxy group. It is an intermediate metabolite in the citric acid cycle.		2.4110alpha,omega-dicarboxylic acid;
C4-dicarboxylic acid		anti-ulcer drug;
fundamental metabolite;
micronutrient;
nutraceutical;
radiation protective agent
sulfuric acid
sulfuric acid : A sulfur oxoacid that consists of two oxo and two hydroxy groups joined covalently to a central sulfur atom.		7.520sulfur oxoacidcatalyst
thiamine
thiamine(1+) : A primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively.		2.0410primary alcohol;
vitamin B1		Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite
toluene
methylbenzene : Any alkylbenzene that is benzene substituted with one or more methyl groups.		2.0410methylbenzene;
toluenes;
volatile organic compound		cholinergic antagonist;
fuel additive;
neurotoxin;
non-polar solvent
uracil
2,4-dihydroxypyrimidine: a urinary biomarker for bipolar disorder		2.0710pyrimidine nucleobase;
pyrimidone		allergen;
Daphnia magna metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
prodrug;
Saccharomyces cerevisiae metabolite
2-aminofluorene
[no description available]		1.9710
3-methylcholanthrene
Methylcholanthrene: A carcinogen that is often used in experimental cancer studies.. 3-methylcholanthrene : A pentacyclic ortho- and peri-fused polycyclic arene consisting of a dihydrocyclopenta[ij]tetraphene ring system with a methyl substituent at the 3-position.		2.4120ortho- and peri-fused polycyclic arenearyl hydrocarbon receptor agonist;
carcinogenic agent
4-nonylphenol
4-nonylphenol: structure in first source; see also record for nonylphenol. 4-nonylphenol : A member of the class of phenols that is phenol which is para-substituted with a nonyl group.		2.7630phenolsenvironmental contaminant
p-aminohippuric acid
p-Aminohippuric Acid: The glycine amide of 4-aminobenzoic acid. Its sodium salt is used as a diagnostic aid to measure effective renal plasma flow (ERPF) and excretory capacity.. p-aminohippurate : A hippurate that is the conjugate base of p-aminohippuric acid, arising from deprotonation of the carboxy group.. p-aminohippuric acid : An N-acylglycine that is the 4-amino derivative of hippuric acid; used as a diagnostic agent in the measurement of renal plasma flow.		1.9910N-acylglycineDaphnia magna metabolite
atrazine
[no description available]		8.2860chloro-1,3,5-triazine;
diamino-1,3,5-triazine		environmental contaminant;
herbicide;
xenobiotic
bentazone
bentazone: RN given refers to parent cpd; structure. bentazone : A benzothiadiazine that is 1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide substituted by an isopropyl group at position 3.		2.0410benzothiadiazineenvironmental contaminant;
herbicide;
xenobiotic
benzo(a)pyrene
Benzo(a)pyrene: A potent mutagen and carcinogen. It is a public health concern because of its possible effects on industrial workers, as an environmental pollutant, an as a component of tobacco smoke.. benzo[a]pyrene : An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings.		5.61700ortho- and peri-fused polycyclic arenecarcinogenic agent;
mouse metabolite
propiolactone
Propiolactone: Disinfectant used in vapor form to sterilize vaccines, grafts, etc. The vapor is very irritating and the liquid form is carcinogenic.		1.9610propan-3-olide
chloral hydrate
[no description available]		2.0110aldehyde hydrate;
ethanediol;
organochlorine compound		general anaesthetic;
mouse metabolite;
sedative;
xenobiotic
chlorpyrifos
Chlorpyrifos: An organothiophosphate cholinesterase inhibitor that is used as an insecticide and as an acaricide.. chlorpyrifos : An organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group.		2.4220chloropyridine;
organic thiophosphate		acaricide;
agrochemical;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor;
environmental contaminant;
insecticide;
xenobiotic
ciprofloxacin
Ciprofloxacin: A broad-spectrum antimicrobial carboxyfluoroquinoline.. ciprofloxacin : A quinolone that is quinolin-4(1H)-one bearing cyclopropyl, carboxylic acid, fluoro and piperazin-1-yl substituents at positions 1, 3, 6 and 7, respectively.		2.610aminoquinoline;
cyclopropanes;
fluoroquinolone antibiotic;
N-arylpiperazine;
quinolinemonocarboxylic acid;
quinolone antibiotic;
quinolone;
zwitterion		antibacterial drug;
antiinfective agent;
antimicrobial agent;
DNA synthesis inhibitor;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
environmental contaminant;
topoisomerase IV inhibitor;
xenobiotic
cypermethrin
cypermethrin : A carboxylic ester resulting from the formal condensation between 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and the alcoholic hydroxy group of hydroxy(3-phenoxyphenyl)acetonitrile.. zeta-cypermethrin : A diastereoisomeric mixture comprising the isomeric pair (1R)-cis-(alphaS)- and (1S)-trans-(alphaR)-cypermethrin together with the isomeric pair (1S)-cis-(alphaS)- and (1S)-trans-(alphaS)-cypermethrin where the ratio between the isomeric pairs lies in the range 45:55 to 55:45.		2.0410aromatic ether;
cyclopropanecarboxylate ester;
nitrile;
organochlorine compound		agrochemical;
molluscicide;
pyrethroid ester acaricide;
pyrethroid ester insecticide
dibenzothiophene
dibenzothiophene : A mancude organic heterotricyclic parent that consists of a thiophene ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions.		8.1550dibenzothiophenes;
mancude organic heterotricyclic parent		keratolytic drug
ddt
1,1-bis(p-chlorophenyl)-2,2,2-trichloroethane: structure in first source		2.6930benzenoid aromatic compound;
chlorophenylethane;
monochlorobenzenes;
organochlorine insecticide		bridged diphenyl acaricide;
carcinogenic agent;
endocrine disruptor;
persistent organic pollutant
endosulfan
Endosulfan: A polychlorinated compound used for controlling a variety of insects. It is practically water-insoluble, but readily adheres to clay particles and persists in soil and water for several years. Its mode of action involves repetitive nerve-discharges positively correlated to increase in temperature. This compound is extremely toxic to most fish. (From Comp Biochem Physiol (C) 1993 Jul;105(3):347-61). endosulfan : A cyclic sulfite ester that is 1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide substituted by chloro groups at positions 6, 7, 8, 9, 10 and 10.		2.0210cyclic sulfite ester;
cyclodiene organochlorine insecticide		acaricide;
agrochemical;
GABA-gated chloride channel antagonist;
persistent organic pollutant
lansoprazole
Lansoprazole: A 2,2,2-trifluoroethoxypyridyl derivative of timoprazole that is used in the therapy of STOMACH ULCERS and ZOLLINGER-ELLISON SYNDROME. The drug inhibits H(+)-K(+)-EXCHANGING ATPASE which is found in GASTRIC PARIETAL CELLS. Lansoprazole is a racemic mixture of (R)- and (S)-isomers.		2.0210benzimidazoles;
pyridines;
sulfoxide		anti-ulcer drug;
EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor
vitamin k 3
Vitamin K 3: A synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted to active vitamin K2, menaquinone, after alkylation in vivo.		2.04101,4-naphthoquinones;
vitamin K		angiogenesis inhibitor;
antineoplastic agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
human urinary metabolite;
nutraceutical
metformin
Metformin: A biguanide hypoglycemic agent used in the treatment of non-insulin-dependent diabetes mellitus not responding to dietary modification. Metformin improves glycemic control by improving insulin sensitivity and decreasing intestinal absorption of glucose. (From Martindale, The Extra Pharmacopoeia, 30th ed, p289). metformin : A member of the class of guanidines that is biguanide the carrying two methyl substituents at position 1.		2.1310guanidinesenvironmental contaminant;
geroprotector;
hypoglycemic agent;
xenobiotic
methoxychlor
Methoxychlor: An insecticide. Methoxychlor has estrogenic effects in mammals, among other effects.		210organochlorine insecticide
methyl parathion
Methyl Parathion: The methyl homolog of parathion. An effective, but highly toxic, organothiophosphate insecticide and cholinesterase inhibitor.. parathion-methyl : A C-nitro compound that is 4-nitrophenol substituted by a (dimethoxyphosphorothioyl)oxy group at position 4.		2.0110C-nitro compound;
organic thiophosphate;
organothiophosphate insecticide		acaricide;
agrochemical;
antifungal agent;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor;
environmental contaminant;
genotoxin
norfloxacin
Norfloxacin: A synthetic fluoroquinolone (FLUOROQUINOLONES) with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin inhibits bacterial DNA GYRASE.. norfloxacin : A quinolinemonocarboxylic acid with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin is bactericidal and its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase.		2.610fluoroquinolone antibiotic;
N-arylpiperazine;
quinolinemonocarboxylic acid;
quinolone antibiotic;
quinolone		antibacterial drug;
DNA synthesis inhibitor;
environmental contaminant;
xenobiotic
ofloxacin
Ofloxacin: A synthetic fluoroquinolone antibacterial agent that inhibits the supercoiling activity of bacterial DNA GYRASE, halting DNA REPLICATION.. 9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid : An oxazinoquinoline that is 2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinolin-7-one substituted by methyl, carboxy, fluoro, and 4-methylpiperazin-1-yl groups at positions 3, 6, 9, and 10, respectively.. ofloxacin : A racemate comprising equimolar amounts of levofloxacin and dextrofloxacin. It is a synthetic fluoroquinolone antibacterial agent which inhibits the supercoiling activity of bacterial DNA gyrase, halting DNA replication.		2.6103-oxo monocarboxylic acid;
N-arylpiperazine;
N-methylpiperazine;
organofluorine compound;
oxazinoquinoline
omeprazole
Omeprazole: A 4-methoxy-3,5-dimethylpyridyl, 5-methoxybenzimidazole derivative of timoprazole that is used in the therapy of STOMACH ULCERS and ZOLLINGER-ELLISON SYNDROME. The drug inhibits an H(+)-K(+)-EXCHANGING ATPASE which is found in GASTRIC PARIETAL CELLS.. omeprazole : A racemate comprising equimolar amounts of (R)- and (S)-omeprazole.. 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole : A member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a [4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl group at position 2 and a methoxy group at position 5.		2.0210aromatic ether;
benzimidazoles;
pyridines;
sulfoxide
4-dichlorobenzene
dichlorobenzene : Any member of the class of chlorobenzenes carrying two chloro groups at unspecified positions.. 1,4-dichlorobenzene : A dichlorobenzene carrying chloro groups at positions 1 and 4.		2.0410dichlorobenzeneinsecticide
procaine
Procaine: A local anesthetic of the ester type that has a slow onset and a short duration of action. It is mainly used for infiltration anesthesia, peripheral nerve block, and spinal block. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1016).. procaine : A benzoate ester, formally the result of esterification of 4-aminobenzoic acid with 2-diethylaminoethanol but formed experimentally by reaction of ethyl 4-aminobenzoate with 2-diethylaminoethanol.		2.0410benzoate ester;
substituted aniline;
tertiary amino compound		central nervous system depressant;
drug allergen;
local anaesthetic;
peripheral nervous system drug
sulfathiazole
Sulfathiazole: A sulfathiazole compound that is used as a short-acting anti-infective agent. It is no longer commonly used systemically due to its toxicity, but may still be applied topically in combination with other drugs for the treatment of vaginal and skin infections, and is still used in veterinary medicine.. sulfathiazole : A 1,3-thiazole compound having a 4-aminobenzenesulfonamido group at the 2-position.		2.05101,3-thiazoles;
substituted aniline;
sulfonamide antibiotic;
sulfonamide		antiinfective agent;
drug allergen;
EC 2.5.1.15 (dihydropteroate synthase) inhibitor;
environmental contaminant;
xenobiotic
triclosan
[no description available]		2.1510aromatic ether;
dichlorobenzene;
monochlorobenzenes;
phenols		antibacterial agent;
antimalarial;
drug allergen;
EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor;
fungicide;
persistent organic pollutant;
xenobiotic
trifluralin
Trifluralin: A microtubule-disrupting pre-emergence herbicide.. trifluralin : A substituted aniline that is N,N-dipropylaniline substituted by a nitro groups at positions 2 and 6 and a trifluoromethyl group at position 4. It is an agrochemical used as a pre-emergence herbicide.		7.0210(trifluoromethyl)benzenes;
C-nitro compound;
substituted aniline		agrochemical;
environmental contaminant;
herbicide;
xenobiotic
piperonyl butoxide
[no description available]		2.4420benzodioxolespesticide synergist
1,2,5,6-dibenzanthracene
1,2,5,6-dibenzanthracene: RN given refers to parent cpd		2.9440ortho-fused polycyclic arenemutagen
carbon tetrachloride
Carbon Tetrachloride: A solvent for oils, fats, lacquers, varnishes, rubber waxes, and resins, and a starting material in the manufacturing of organic compounds. Poisoning by inhalation, ingestion or skin absorption is possible and may be fatal. (Merck Index, 11th ed). tetrachloromethane : A chlorocarbon that is methane in which all the hydrogens have been replaced by chloro groups.		2.4120chlorocarbon;
chloromethanes		hepatotoxic agent;
refrigerant
benz(a)anthracene
benz(a)anthracene: 4 fused rings of which one is angular in contrast to the linear NAPHTHACENES. tetraphene : An angular ortho-fused polycyclic arene consisting of four fused benzene rings.		5.07130ortho-fused polycyclic arene;
tetraphenes
2,3,4,6-tetrachlorophenol
2,3,4,6-tetrachlorophenol: RN given refers to parent cpd; see also record for tetrachlorophenol with locants for chloro groups not specified. 2,3,4,6-tetrachlorophenol : A tetrachlorophenol in which the chlorines are located at positions 2, 3, 4, and 6.		2.0110tetrachlorophenolxenobiotic metabolite
bromodeoxyuridine
Bromodeoxyuridine: A nucleoside that substitutes for thymidine in DNA and thus acts as an antimetabolite. It causes breaks in chromosomes and has been proposed as an antiviral and antineoplastic agent. It has been given orphan drug status for use in the treatment of primary brain tumors.		1.9610pyrimidine 2'-deoxyribonucleosideantimetabolite;
antineoplastic agent
adenosine monophosphate
Adenosine Monophosphate: Adenine nucleotide containing one phosphate group esterified to the sugar moiety in the 2'-, 3'-, or 5'-position.		2.0410adenosine 5'-phosphate;
purine ribonucleoside 5'-monophosphate		adenosine A1 receptor agonist;
cofactor;
EC 3.1.3.1 (alkaline phosphatase) inhibitor;
EC 3.1.3.11 (fructose-bisphosphatase) inhibitor;
fundamental metabolite;
micronutrient;
nutraceutical
leucine
Leucine: An essential branched-chain amino acid important for hemoglobin formation.. leucine : A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group.		2.1710amino acid zwitterion;
L-alpha-amino acid;
leucine;
proteinogenic amino acid;
pyruvate family amino acid		algal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
plant metabolite;
Saccharomyces cerevisiae metabolite
carbaryl
Carbaryl: A carbamate insecticide and parasiticide. It is a potent anticholinesterase agent belonging to the carbamate group of reversible cholinesterase inhibitors. It has a particularly low toxicity from dermal absorption and is used for control of head lice in some countries.. carbaryl : A carbamate ester obtained by the formal condensation of 1-naphthol with methylcarbamic acid.		7.0410carbamate ester;
naphthalenes		acaricide;
agrochemical;
carbamate insecticide;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor;
plant growth retardant
phenylalanine
Phenylalanine: An essential aromatic amino acid that is a precursor of MELANIN; DOPAMINE; noradrenalin (NOREPINEPHRINE), and THYROXINE.. L-phenylalanine : The L-enantiomer of phenylalanine.. phenylalanine : An aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group.		2.1710amino acid zwitterion;
erythrose 4-phosphate/phosphoenolpyruvate family amino acid;
L-alpha-amino acid;
phenylalanine;
proteinogenic amino acid		algal metabolite;
EC 3.1.3.1 (alkaline phosphatase) inhibitor;
Escherichia coli metabolite;
human xenobiotic metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
plant metabolite;
Saccharomyces cerevisiae metabolite
colchicine
(S)-colchicine : A colchicine that has (S)-configuration. It is a secondary metabolite, has anti-inflammatory properties and is used to treat gout, crystal-induced joint inflammation, familial Mediterranean fever, and many other conditions.		1.9610alkaloid;
colchicine		anti-inflammatory agent;
gout suppressant;
mutagen
egtazic acid
Egtazic Acid: A chelating agent relatively more specific for calcium and less toxic than EDETIC ACID.. ethylene glycol bis(2-aminoethyl)tetraacetic acid : A diether that is ethylene glycol in which the hydrogens of the hydroxy groups have been replaced by 2-[bis(carboxymethyl)amino]ethyl group respectively.		1.9910diether;
tertiary amino compound;
tetracarboxylic acid		chelator
chloroform
Chloroform: A commonly used laboratory solvent. It was previously used as an anesthetic, but was banned from use in the U.S. due to its suspected carcinogenicity.. chloroform : A one-carbon compound that is methane in which three of the hydrogens are replaced by chlorines.		2.4120chloromethanes;
one-carbon compound		carcinogenic agent;
central nervous system drug;
inhalation anaesthetic;
non-polar solvent;
refrigerant
mannitol
[no description available]		2.9940mannitolallergen;
antiglaucoma drug;
compatible osmolytes;
Escherichia coli metabolite;
food anticaking agent;
food bulking agent;
food humectant;
food stabiliser;
food thickening agent;
hapten;
metabolite;
osmotic diuretic;
sweetening agent
1,1,1-trichloroethane
Trichloroethanes: Chlorinated ethanes which are used extensively as industrial solvents. They have been utilized in numerous home-use products including spot remover preparations and inhalant decongestant sprays. These compounds cause central nervous system and cardiovascular depression and are hepatotoxic. Include 1,1,1- and 1,1,2-isomers.. 1,1,1-trichloroethane : A member of the class of chloroethanes carrying three chloro substituents at position 1.		2.0410chloroethanespolar solvent
ethyl chloride
Ethyl Chloride: A gas that condenses under slight pressure. Because of its low boiling point ethyl chloride sprayed on skin produces an intense cold by evaporation. Cold blocks nerve conduction. Ethyl chloride has been used in surgery but is primarily used to relieve local pain in sports medicine.. chloroethane : The simplest and least toxic member of the class of chloroethanes, that is ethane in which a single hydrogen is substituted by a chlorine. A colourless gas at room temperature and pressure (boiling point 12degreeC), it is used as a mild topical anaesthetic to numb the skin prior to ear piercing, skin biopsies, etc., and is also used in the treatment of sports injuries. It was formerly used in the production of tetraethyllead.		2.0410chloroethanesantipruritic drug;
inhalation anaesthetic;
local anaesthetic
methylene chloride
Methylene Chloride: A chlorinated hydrocarbon that has been used as an inhalation anesthetic and acts as a narcotic in high concentrations. Its primary use is as a solvent in manufacturing and food technology.. dichloromethane : A member of the class of chloromethanes that is methane in which two of the hydrogens have been replaced by chlorine. A dense, non-flammible colourless liquid at room temperature (b.p. 40degreeC, d = 1.33) which is immiscible with water, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea.		1.9810chloromethanes;
volatile organic compound		carcinogenic agent;
polar aprotic solvent;
refrigerant
trichlorofluoromethane
trichlorofluoromethane: refrigerant, aerosol propellant; RN given refers to parent cpd; structure. trichlorofluoromethane : A one-carbon compound that is methane in which the hydrogens have been replaced by three chlorine and one fluorine atom.		2.0410chlorofluorocarbon;
halomethane		environmental contaminant;
NMR chemical shift reference compound;
NMR solvent;
refrigerant
pentachloroethane
[no description available]		2.0410chloroethanesnon-polar solvent
trichloroacetic acid
Trichloroacetic Acid: A strong acid used as a protein precipitant in clinical chemistry and also as a caustic for removing warts.. trichloroacetic acid : A monocarboxylic acid that is acetic acid in which all three methyl hydrogens are substituted by chlorine.		2.1510monocarboxylic acid;
organochlorine compound		carcinogenic agent;
metabolite;
mouse metabolite
gibberellic acid
gibberellic acid: RN given refers to (1alpha,2beta,4aalpha,4bbeta,10beta)-isomer; structure. gibberellin A3 : A C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. Initially identified in Gibberella fujikuroi,it differs from gibberellin A1 in the presence of a double bond between C-3 and C-4.		2.0310C19-gibberellin;
gibberellin monocarboxylic acid;
lactone;
organic heteropentacyclic compound		mouse metabolite;
plant metabolite
phencyclidine
Phencyclidine: A hallucinogen formerly used as a veterinary anesthetic, and briefly as a general anesthetic for humans. Phencyclidine is similar to KETAMINE in structure and in many of its effects. Like ketamine, it can produce a dissociative state. It exerts its pharmacological action through inhibition of NMDA receptors (RECEPTORS, N-METHYL-D-ASPARTATE). As a drug of abuse, it is known as PCP and Angel Dust.. phencyclidine : A member of the class of piperidines that is piperidine in which the nitrogen is substituted with a 1-phenylcyclohexyl group. Formerly used as an anaesthetic agent, it exhibits both hallucinogenic and neurotoxic effects.		2.2110benzenes;
piperidines		anaesthetic;
neurotoxin;
NMDA receptor antagonist;
psychotropic drug
isopentane
[no description available]		2.0410alkanerefrigerant
isoprene
isoprene: used in manufacture of ''synthetic'' rubber, butyl rubber; copolymer in production of elastomers; structure. isoprene : A hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds.		2.1510alkadiene;
hemiterpene;
volatile organic compound		plant metabolite
trichloroethylene
Trichloroethylene: A highly volatile inhalation anesthetic used mainly in short surgical procedures where light anesthesia with good analgesia is required. It is also used as an industrial solvent. Prolonged exposure to high concentrations of the vapor can lead to cardiotoxicity and neurological impairment.. triol : A chemical compound containing three hydroxy groups.		2.0410chloroethenesinhalation anaesthetic;
mouse metabolite
1,1,2,2-tetrachloroethane
1,1,2,2-tetrachloroethane: see also record for tetrachloroethane. 1,1,2,2-tetrachloroethane : A member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1, 2 and 2.		2.0410chloroethanes
pantothenic acid
Pantothenic Acid: A butyryl-beta-alanine that can also be viewed as pantoic acid complexed with BETA ALANINE. It is incorporated into COENZYME A and protects cells against peroxidative damage by increasing the level of GLUTATHIONE.. pantothenic acid : A member of the class of pantothenic acids that is an amide formed from pantoic acid and beta-alanine.. vitamin B5 : Any member of a group of vitamers that belong to the chemical structural class called pantothenic acids that exhibit biological activity against vitamin B5 deficiency. Deficiency of vitamin B5 is rare due to its widespread distribution in whole grain cereals, legumes and meat. Symptoms associated with vitamin B5 deficiency are difficult to asses since they are subtle and resemble those of other B vitamin deficiencies. The vitamers include (R)-pantothenic acid and its ionized and salt forms.. (R)-pantothenate : A pantothenate that is the conjugate base of (R)-pantothenic acid, obtained by deprotonation of the carboxy group.. (R)-pantothenic acid : A pantothenic acid having R-configuration.		2.0410pantothenic acid;
vitamin B5		antidote to curare poisoning;
geroprotector;
human blood serum metabolite
bisphenol a
4,4'-isopropylidene diphenol: stimulates proliferative responses and cytokine productions of murine spleen cells and thymus cells in vitro. bisphenol : By usage, the methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone). The term also includes analogues in the the methylene (or substituted methylene) group has been replaced by a heteroatom.. bisphenol A : A bisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups.		2.1710bisphenolendocrine disruptor;
environmental contaminant;
xenobiotic;
xenoestrogen
acenaphthene
[no description available]		3.5580acenaphthenes
7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
[no description available]		2.0410flavin
9,10-anthraquinone
9,10-anthraquinone : An anthraquinone that is anthracene in which positions 9 and 10 have been oxidised to carbonyls.		2.2110anthraquinone
diquat
Diquat: A contact herbicide used also to produce desiccation and defoliation. (From Merck Index, 11th ed). diquat : The organic cation formed formally by addition of an ethylene bridge between the nitrogen atoms of 2,2'-bipyridine. Most often available as the dibromide.		7.0410organic cationdefoliant;
herbicide
benzo(f)quinoline
[no description available]		1.9610
1-hydroxy-2-naphthoic acid
1-hydroxy-2-naphthoic acid: RN given refers to parent cpd. 1-hydroxy-2-naphthoic acid : A naphthoic acid with the carboxy group at position 2 and carrying a hydroxy substituent at the 1-position. It is a xenobiotic metabolite produced by the biodegradation of phenanthrene by microorganisms.		2.1510hydroxy monocarboxylic acid;
naphthoic acid;
naphthols		bacterial xenobiotic metabolite;
fungal xenobiotic metabolite
fluorene
[no description available]		4.98370ortho-fused polycyclic arene;
ortho-fused tricyclic hydrocarbon
carbazole
carbazole: structure in first source		2.0410carbazole
1,2,3-trichlorobenzene
trichlorobenzene: commercial grade of trichlorobenzene containing 70% 1,2,4-trichlorobenzene & 30% 1,2,3-trichlorobenzene; see also record for 1,2,4-trichlorobenzene. trichlorobenzene : Any member of the class of chlorobenzenes carrying three chloro substituents at unspecified positions.. 1,2,3-trichlorobenzene : A trichlorobenzene carrying chloro substituents at positions 1, 2 and 3.		2.0410trichlorobenzene
hexamethylbenzene
hexamethylbenzene : A methylbenzene that is benzene in which all six hydrogens have been replaced by methyl groups.		2.4720methylbenzene
1-methylnaphthalene
1-methylnaphthalene : A methylnaphthalene carrying a methyl substituent at position 1.		2.0410methylnaphthalenecarcinogenic agent;
plant metabolite
1-chloronaphthalene
1-chloronaphthalene: word preservative; in xylamon the active ingredient is 60% 1-chloronaphthalene; structure in Merck Index, 9th ed, #2126		2.0410
quinoline
[no description available]		2.0510azaarene;
mancude organic heterobicyclic parent;
ortho-fused heteroarene;
quinolines
2-methylnaphthalene
2-methylnaphthalene: RN given refers to parent cpd. 2-methylnaphthalene : A methylnaphthalene carrying a methyl substituent at position 2.		2.0410methylnaphthalene
2-chloronaphthalene
2-chloronaphthalene: structure in first source		2.0410
naphthacene
tetracene : An acene that consists of four ortho-fused benzene rings in a rectilinear arrangement.		2.0410acene;
tetracenes
diphenyl
diphenyl: RN given refers to unlabeled cpd; structure		4.3560aromatic fungicide;
benzenes;
biphenyls		antifungal agrochemical;
antimicrobial food preservative
xanthenes
Xanthenes: Compounds with three aromatic rings in linear arrangement with an OXYGEN in the center ring.		210xanthene
2-xylene
2-xylene: RN given refers to parent cpd. o-xylene : A xylene substituted by methyl groups at positions 1 and 2.		2.0410xylene
2-chlorotoluene
2-chlorotoluene: RN given refers to parent cpd		2.0410
2-dichlorobenzene
2-dichlorobenzene: structure. 1,2-dichlorobenzene : A dichlorobenzene carrying chloro substituents at positions 1 and 2.		2.0410dichlorobenzenehepatotoxic agent;
metabolite
pseudocumene
1,2,4-trimethylbenzene : A trimethylbenzene carrying methyl groups at positions 1, 2 and 4.		2.0410trimethylbenzeneneurotoxin
durene
durene: structure. durene : A tetramethylbenzene carrying methyl groups at positions 1, 2, 4 and 5.		2.0410tetramethylbenzene
1,2,4,5-tetrachlorobenzene
1,2,4,5-tetrachlorobenzene : A tetrachlorobenzene carrying chloro groups at positions 1, 2, 4 and 5.		2.0410tetrachlorobenzene
2,4,5-trichlorophenol
2,4,5-trichlorophenol: RN given refers to parent cpd; structure. 2,4,5-trichlorophenol : A trichlorophenol carrying chloro groups at positions 2, 4 and 5.		2.0110trichlorophenol
tert-butylbenzene
[no description available]		2.0410
cumene
cumene : An alkylbenzene that is benzene carrying an isopropyl group.		2.0410alkylbenzene
1,2-dichloro-4-nitrobenzene
[no description available]		2.0410
4-cymene
4-cymene: structure. p-cymene : A monoterpene that is toluene substituted by an isopropyl group at position 4.		2.0410monoterpene;
toluenes		human urinary metabolite;
plant metabolite;
volatile oil component
ethylbenzene
[no description available]		2.0410alkylbenzene
diphenylmethane
diphenylmethane : A diarylmethane that is methane substituted by two phenyl groups.		2.1710diarylmethane
1,2-dihydrostilbene
1,2-dihydrostilbene: intermdiate in biosynthesis of dihydrophenanthrenes from phenylalanine. 1,2-dihydrostilbene : A diphenylethane that is the 1,2-dihydro derivative of stilbene.		2.0410diphenylethane
n-propylbenzene
n-propylbenzene: RN given refers to parent cpd. propylbenzene : An alkylbenzene that is benzene having one of its aromatic hydrogens substituted by a propyl group.		2.0410alkylbenzene
n-butylbenzene
butylbenzene : An alkylbenzene that is benzene substituted by a butyl group at position 1.		2.0410alkylbenzene
1,4-dibromobenzene
[no description available]		2.0410dibromobenzene
4-xylene
p-xylene : A xylene with methyl groups at positions 1 and 4.		2.0410xylene
4-chlorotoluene
4-chlorotoluene: RN given refers to unlabeled cpd		2.0410monochlorobenzenes
ethylene dibromide
Ethylene Dibromide: An effective soil fumigant, insecticide, and nematocide. In humans, it causes severe burning of skin and irritation of the eyes and respiratory tract. Prolonged inhalation may cause liver necrosis. It is also used in gasoline. Members of this group have caused liver and lung cancers in rodents. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), 1,2-dibromoethane may reasonably be anticipated to be a carcinogen.. 1,2-dibromoethane : A bromoalkane that is ethane carrying bromo substituents at positions 1 and 2. It is produced by marine algae.		2.0410bromoalkane;
bromohydrocarbon		algal metabolite;
carcinogenic agent;
fumigant;
marine metabolite;
mouse metabolite;
mutagen
butane
butane : A straight chain alkane composed of 4 carbon atoms.		2.0410alkane;
gas molecular entity		food propellant;
refrigerant
1-butene
but-1-ene : A butene with unsaturation at position 1.		2.0410butene
propanethiol
propanethiol: RN given refers to parent cpd. propane-1-thiol : An alkanethiol that is propane substituted by a thiol group at position 1.		2.0810alkanethiolplant metabolite
2-methylpentane
Hexanes: Six-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives. Various polyneuropathies are caused by hexane poisoning.		2.4620alkane
methyl isobutyl ketone
[no description available]		2.0210ketone
3-xylene
m-xylene : A xylene carrying methyl groups at positions 1 and 3.		2.0410xylene
mesitylene
mesitylene: structure. 1,3,5-trimethylbenzene : A trimethylbenzene carrying methyl substituents at positions 1, 3 and 5.		2.0410trimethylbenzene
1,3,5-trichlorobenzene
1,3,5-trichlorobenzene: structure in first source. 1,3,5-trichlorobenzene : A trichlorobenzene carrying chloro substituents at positions 1, 3 and 5.		2.0410trichlorobenzene
bromobenzene
[no description available]		2.0410bromoarene;
bromobenzenes;
volatile organic compound		hepatotoxic agent;
mouse metabolite;
non-polar solvent
chlorobenzene
[no description available]		2.0410monochlorobenzenessolvent
pentane
Pentanes: Five-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives.. pentane : A straight chain alkane consisting of 5 carbon atoms.		2.0410alkane;
volatile organic compound		non-polar solvent;
refrigerant
1-pentene
1-pentene: structure in first source		2.0410
butyl chloride
butyl chloride: structure		2.0410
pyrroles
1H-pyrrole : A tautomer of pyrrole that has the double bonds at positions 2 and 4.. pyrrole : A five-membered monocyclic heteroarene comprising one NH and four CH units which forms the parent compound of the pyrrole group of compounds. Its five-membered ring structure has three tautomers. A 'closed class'.. azole : Any monocyclic heteroarene consisting of a five-membered ring containing nitrogen. Azoles can also contain one or more other non-carbon atoms, such as nitrogen, sulfur or oxygen.		2.4110pyrrole;
secondary amine
thiophenes
Thiophenes: A monocyclic heteroarene furan in which the oxygen atom is replaced by a sulfur.. thiophenes : Compounds containing at least one thiophene ring.		3.1550mancude organic heteromonocyclic parent;
monocyclic heteroarene;
thiophenes;
volatile organic compound		non-polar solvent
n-hexane
hexane : An unbranched alkane containing six carbon atoms.		2.4620alkane;
volatile organic compound		neurotoxin;
non-polar solvent
cyclohexane
Cyclohexane: C6H12. cyclohexane : An alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon.		2.0410cycloalkane;
volatile organic compound		non-polar solvent
cyclohexene
cyclohexene : A cycloalkene that is cylohexane with a single double bond.		2.0410cycloalkene
nonane
iotrochotin: toxin from the Caribbean sponge Iotrochota birotulata, which selectively permeabilizes synaptosomes. nonane : A straight chain alkane composed of 9 carbon atoms.		2.0410alkaneplant metabolite;
volatile oil component
hexachlorobenzene
Hexachlorobenzene: An agricultural fungicide and seed treatment agent.. hexachlorobenzene : A member of the class of chlorobenzenes that is benzene in which all of the hydrogens are replaced by chlorines. An agricultural fungicide introduced in the mid-1940s and formerly used as a seed treatment, its use has been banned since 1984 under the Stockholm Convention on Persistent Organic Pollutants.		2.0410aromatic fungicide;
chlorobenzenes		antifungal agrochemical;
carcinogenic agent;
persistent organic pollutant
anthracene
acene : A polycyclic aromatic hydrocarbon consisting of fused benzene rings in a rectilinear arrangement.. acenes : Polycyclic aromatic hydrocarbons consisting of fused benzene rings in a rectilinear arrangement and their substitution derivatives.		6.27540acene;
anthracenes;
ortho-fused tricyclic hydrocarbon
1-naphthylamine
1-Naphthylamine: A suspected industrial carcinogen (and listed as such by OSHA). Its N-hydroxy metabolite is strongly carcinogenic and mutagenic.. naphthylamine : A primary arylamine that is naphthalene substituted by an amino group at unspecified position.. 1-naphthylamine : A naphthylamine that is naphthalene substituted by an amino group at position 1.		1.9710naphthylaminehuman xenobiotic metabolite
2-naphthol
2-naphthol: RN given refers to parent cpd. 2-naphthol : A naphthol carrying a hydroxy group at position 2.. naphthols : Any hydroxynaphthalene derivative that has a single hydroxy substituent.		2.1510naphtholantinematodal drug;
genotoxin;
human urinary metabolite;
human xenobiotic metabolite;
mouse metabolite;
radical scavenger
n-heptane
Heptanes: Seven-carbon alkanes with the formula C7H16.. heptane : A straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi).		2.0410alkane;
volatile organic compound		non-polar solvent;
plant metabolite
coronene
coronene: structure. coronene : A ortho- and peri-fused polycyclic arene that consists of six peri-fused benzene rings.		2.4620ortho- and peri-fused polycyclic arene
1,12-benzoperylene
1,12-benzoperylene: structure; see also record for benzoperylene		2.4420ortho- and peri-fused polycyclic arene
dibenzo(a,l)pyrene
dibenzo(a,l)pyrene: structure in first source		1.9810ortho- and peri-fused polycyclic arenehuman metabolite;
mutagen
benzo(e)pyrene
benzo(e)pyrene: RN given refers to parent cpd. benzo[e]pyrene : An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It is listed as a Group 3 carcinogen by the IARC.		2.730ortho- and peri-fused polycyclic arenecarcinogenic agent;
mutagen
indeno(1,2,3-cd)pyrene
indeno(1,2,3-cd)pyrene: structure in first source		2.5220pyrenes
perylene
Perylene: A 20-carbon dibenz(de,kl)anthracene that can be viewed as a naphthalene fused to a phenalene or as dinaphthalene. It is used as fluorescent lipid probe in the cytochemistry of membranes and is a polycyclic hydrocarbon pollutant in soil and water. Derivatives may be carcinogenic.. perylene : An ortho- and peri-fused polycyclic arene comprising of five benzene rings that is anthracene in which the d,e and k,l sides are fused to benzene rings.		8.1350ortho- and peri-fused polycyclic arene;
perylenes
benzo(j)fluoranthene
benzo(j)fluoranthene: dihydrodiol metabolites identified as mutagens; structure given in first source		2.0410naphthalenes
benzo(b)fluoranthene
benzo[b]fluoranthene : An ortho- and peri-fused polycyclic arene that consists of a benzene ring fused with a acephenanthrylene ring.		4.2150ortho- and peri-fused polycyclic arenemutagen
benzo(k)fluoranthene
[no description available]		9.02130naphthalenes
acenaphthylene
acenaphthylene: RN given refers to parent cpd. acenaphthylene : A ortho- and peri-fused tricyclic hydrocarbon that occurs in coal tar.		2.7930acenaphthylenes;
ortho- and peri-fused polycyclic arene;
ortho- and peri-fused tricyclic hydrocarbon
benzotriphenylene
[no description available]		1.9710carbopolycyclic compound
triphenylene
triphenylene: structure. triphenylene : An ortho-fused polycyclic arene consisting of four fused benzene rings.		2.0410ortho-fused polycyclic arene
chrysene
chrysene: structure in Merck Index, 9th ed, #2252. chrysene : An ortho-fused polycyclic arene found commonly in the coal tar.		4.55230ortho-fused polycyclic areneplant metabolite
dibenzo(aj)anthracene
dibenzo(aj)anthracene: structure in first source		2.0410phenanthrenes
benzo(a)fluorene
benzo(a)fluorene: structure in first source		2.4720carbotetracyclic compound
benzo(b)fluorene
benzo(b)fluorene: structure in first source		2.0410carbotetracyclic compound
cinnoline
cinnoline: structure in first source. cinnoline : An azaarene that is the 1,2-diaza analogue of naphthalene. The parent of the class of cinnolines.		2.3110azaarene;
cinnolines;
mancude organic heterobicyclic parent;
ortho-fused heteroarene
dibenzo(1,4)dioxin
dibenzo(1,4)dioxin: structure		2.0410dibenzodioxine;
heteranthrene;
mancude organic heterotricyclic parent;
oxacycle;
polycyclic heteroarene
phenoxathiin
phenoxathiin: structure given in first source		210
adamantane
Adamantane: A tricyclo bridged hydrocarbon.		2.0410adamantanes;
polycyclic alkane
cyclopentane
Cyclopentanes: A group of alicyclic hydrocarbons with the general formula R-C5H9.. cyclopentanes : Cyclopentane and its derivatives formed by substitution.		2.4420cycloalkane;
cyclopentanes;
volatile organic compound		non-polar solvent
cyclooctane
[no description available]		2.0410
perfluorooctanoic acid
perfluorooctanoic acid: RN given refers to parent cpd. perfluorooctanoic acid : A fluoroalkanoic acid that is perfluorinated octanoic acid.		2.1310fluoroalkanoic acidcarcinogenic agent;
endocrine disruptor;
environmental contaminant;
surfactant;
xenobiotic
diethyl sulfide
ethyl sulfide : An aliphatic sulfide in which the sulfur atom is bonded to at least one ethyl group.. diethyl sulfide : An ethyl sulfide compound having two ethyl groups attached to a sulfur atom.		2.0410ethyl sulfide
fluorobenzenes
Fluorobenzenes: Derivatives of BENZENE that contain FLUORINE.. monofluorobenzene : The simplest member of the class of monofluorobenzenes that is benzene carrying a single fluoro substituent.. fluorobenzenes : Any fluoroarene that is a benzene or a substituted benzene carrying at least one fluoro group.		2.0410monofluorobenzenesNMR chemical shift reference compound
limestone
Calcium Carbonate: Carbonic acid calcium salt (CaCO3). An odorless, tasteless powder or crystal that occurs in nature. It is used therapeutically as a phosphate buffer in hemodialysis patients and as a calcium supplement.. calcium carbonate : A calcium salt with formula CCaO3.		2.0510calcium salt;
carbonate salt;
inorganic calcium salt;
one-carbon compound		antacid;
fertilizer;
food colouring;
food firming agent
cholanthrene
cholanthrene: structure given in first source		2.0410
menadiol
[no description available]		2.0410methylnaphthalenes;
naphthalenediols;
naphthohydroquinone
retene
retene: structure in first source		3.1130
9-fluorenone
fluoren-9-one : The simplest member of the class fluoren-9-ones that is 9H-fluorene bearing an oxo substituent at position 9.		2.5720fluoren-9-onesfungal xenobiotic metabolite
hemimellitene
hemimellitene: structure. 1,2,3-trimethylbenzene : A trimethylbenzene carrying methyl groups at positions 1, 2 and 3. It has been found in Centaurium erythraea.		2.0410trimethylbenzeneneurotoxin;
plant metabolite
tricaprylin
tricaprylin: 13C-labeled trioctanoin used in breath tests to detect fat malabsorption. trioctanoin : A triglyceride obtained by acylation of the three hydroxy groups of glycerol by octanoic acid. Used as an alternative energy source to glucose for patients with mild to moderate Alzheimer's disease.		2.0410octanoate ester;
triglyceride		anticonvulsant;
plant metabolite
1-chloropropane
1-chloropropane: structure in first source		2.0410
2,2,4-trimethylpentane
2,2,4-trimethylpentane: nephrotoxic. isooctane : An alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4.		2.0410alkane;
volatile organic compound		fuel additive;
nephrotoxin;
non-polar solvent
1,3-dichlorobenzene
1,3-dichlorobenzene : A dichlorobenzene carrying chloro substituents at positions 1 and 3.		2.0410dichlorobenzene
malondialdehyde
Malondialdehyde: The dialdehyde of malonic acid.. malonaldehyde : A dialdehyde that is propane substituted by two oxo groups at the terminal carbon atoms respectively. A biomarker of oxidative damage to lipids caused by smoking, it exists in vivo mainly in the enol form.		340dialdehydebiomarker
1-chlorohexane
[no description available]		2.0410
n-hexadecane
n-hexadecane: structure. hexadecane : A straight-chain alkane with 16 carbon atoms. It is a component of essential oil isolated from long pepper.		1.9810long-chain alkanenon-polar solvent;
plant metabolite;
volatile oil component
neutral red
Neutral Red: A vital dye used as an indicator and biological stain. Various adverse effects have been observed in biological systems.. neutral red : A hydrochloride obtained by combining the free base of neutral red with one equivalent of hydrochloric acid. Neutral red acts as a pH indicator, changing from red to yellow between pH 6.8 and 8.0.		2.0310hydrochlorideacid-base indicator;
dye;
two-colour indicator
1,4-dimethylnaphthalene
1,4-dimethylnaphthalene : A dimethylnaphthalene carrying methyl groups at positions 1 and 4.		2.0410dimethylnaphthalene
2,6-dimethylnaphthalene
2,6-dimethylnaphthalene: RN given refers to parent cpd. 2,6-dimethylnaphthalene : A dimethylnaphthalene carrying methyl groups at positions 2 and 6.		2.0410dimethylnaphthaleneenvironmental contaminant
1,2-dibromobenzene
dibromobenzene : Any member of the class of bromobenzenes that consists of a benzene or a substituted benzene ring carrying two bromo groups at unspecified positions.		2.0410dibromobenzene
iodobenzene
iodobenzene: RN given refers to unlabeled parent cpd		2.0410
methyl n-butyl ketone
Methyl n-Butyl Ketone: An industrial solvent which causes nervous system degeneration. MBK is an acronym often used to refer to it.. hexanone : A ketone that is a hexane carrying an oxo substituent at unspecified position.		2.0210ketone
1-hexene
1-hexene: structure in first source. 1-hexene : An alkene that is hexane carrying a double bond at position 1.		2.0410alkene
9-nitroanthracene
9-nitroanthracene: RN given refers to cpd with locant for nitro moiety in 5 position		2.2110anthracenes
2-nitrofluorene
2-nitrofluorene: RN given refers to cpd with locant with nitro moiety in 2 position. 2-nitrofluorene : A nitroarene that is fluorene substituted by a nitro group at position 2.		2.2110nitroarenecarcinogenic agent;
mutagen
pentachlorobenzene
pentachlorobenzene: structure. pentachlorobenzene : A member of the class of pentachlorobenzenes that is benzene in which five of the hydrogens are replaced by chlorines. Now classed as a persistent organic pollutant under the Stockholm Convention.		3.1350pentachlorobenzenespersistent organic pollutant
1-methylanthracene
1-methylanthracene: structure given in first source		2.5920
1-aminoanthracene
[no description available]		1.9710anthracenamine
2-methylanthracene
2-methylanthracene: structure given in first source		2.0410
1,2,3,4-tetrachlorobenzene
1,2,3,4-tetrachlorobenzene : A tetrachlorobenzene carrying chloro groups at positions 1, 2 , 3 and 4.. tetrachlorobenzene : Any member of the class of chlorobenzenes carrying four chloro groups at unspecified positions.		2.0410tetrachlorobenzene
1,2,3,5-tetrachlorobenzene
1,2,3,5-tetrachlorobenzene : A tetrachlorobenzene carrying chloro groups at positions 1, 2, 3 and 5.		2.0410tetrachlorobenzene
pentamethylbenzene
[no description available]		2.1110methylbenzene
9-methylanthracene
[no description available]		2.0410
9,10-dimethylanthracene
9,10-dimethylanthracene: RN given refers to parent ion		2.0410
2-nitropyrene
[no description available]		2.5420pyrenes
1-methylphenanthrene
1-methylphenanthrene: structure in first source. 1-methylphenanthrene : A member of the class of phenanthrenes that is phenanthrene substituted by a methyl group at position 1.		2.0210phenanthrenesmutagen
3-nitrofluoranthene
3-nitrofluoranthene: environmental carcinogen from diesel exhaust		7.3820nitronaphthalene
9-aminophenanthrene
[no description available]		1.9710phenanthrenamine
undecane
undecane : A straight-chain alkane with 11 carbon atoms.		2.6930alkane
zinc oxide
Zinc Oxide: A mild astringent and topical protectant with some antiseptic action. It is also used in bandages, pastes, ointments, dental cements, and as a sunblock.		2.1310zinc molecular entity
d-alpha tocopherol
Vitamin E: A generic descriptor for all TOCOPHEROLS and TOCOTRIENOLS that exhibit ALPHA-TOCOPHEROL activity. By virtue of the phenolic hydrogen on the 2H-1-benzopyran-6-ol nucleus, these compounds exhibit varying degree of antioxidant activity, depending on the site and number of methyl groups and the type of ISOPRENOIDS.. tocopherol : A collective name for a group of closely related lipids that contain a chroman-6-ol nucleus substituted at position 2 by a methyl group and by a saturated hydrocarbon chain consisting of three isoprenoid units. They are designated as alpha-, beta-, gamma-, and delta-tocopherol depending on the number and position of additional methyl substituents on the aromatic ring. Tocopherols occur in vegetable oils and vegetable oil products, almost exclusively with R,R,R configuration. Tocotrienols differ from tocopherols only in having three double bonds in the hydrocarbon chain.. vitamin E : Any member of a group of fat-soluble chromanols that exhibit biological activity against vitamin E deficiency. The vitamers in this class consists of a chroman-6-ol core which is substituted at position 2 by a methyl group and (also at position 2) either a saturated or a triply-unsaturated hydrocarbon chain consisting of three isoprenoid units. The major function of vitamin E is to act as a natural antioxidant by scavenging free radicals and molecular oxygen.. (R,R,R)-alpha-tocopherol : An alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils.		2.4220alpha-tocopherolalgal metabolite;
antiatherogenic agent;
anticoagulant;
antioxidant;
antiviral agent;
EC 2.7.11.13 (protein kinase C) inhibitor;
immunomodulator;
micronutrient;
nutraceutical;
plant metabolite
methyl tert-butyl ether
methyl tert-butyl ether: used to dissolve gallstones; gasoline additive. methyl tert-butyl ether : An ether having methyl and tert-butyl as the two alkyl components.		7.0110etherfuel additive;
metabolite;
non-polar solvent
6-methylchrysene
6-methylchrysene: RN given refers to parent cpd; structure given in first source		2.0410carbopolycyclic compound
decane
decane : A straight-chain alkane with 10 carbon atoms.		2.0410alkane
12-methylbenzanthracene
[no description available]		2.0410
2-methylphenanthrene
[no description available]		2.0410
7-methylbenzanthracene
[no description available]		2.0410
trichloroepoxypropane
Trichloroepoxypropane: A potent epoxide hydrase and aryl hydrocarbon hydroxylase inhibitor. It enhances the tumor-initiating ability of certain carcinogens.		1.9610
5-methylchrysene
5-methylchrysene: methylchrysenes in tobacco smoke are suspected to contribute to tumorigenicity of this inhalant; RN given refers to unlabeled cpd; structure		2.0410carbopolycyclic compound
5,6-dimethylchrysene
5,6-dimethylchrysene: structure given in first source		2.0410
7-ethylbenz(a)anthracene
[no description available]		2.0410
1-nitropyrene
[no description available]		7.7330nitroarenecarcinogenic agent
o,o-diethyl o-3,5,6-trichloro-2-pyridyl phosphate
[no description available]		210
2,4,4'-trichlorobiphenyl
[no description available]		2.0210
manganese
Manganese: A trace element with atomic symbol Mn, atomic number 25, and atomic weight 54.94. It is concentrated in cell mitochondria, mostly in the pituitary gland, liver, pancreas, kidney, and bone, influences the synthesis of mucopolysaccharides, stimulates hepatic synthesis of cholesterol and fatty acids, and is a cofactor in many enzymes, including arginase and alkaline phosphatase in the liver. (From AMA Drug Evaluations Annual 1992, p2035). manganese(4+) : A manganese cation that is monoatomic and has a formal charge of +4.		2.0610elemental manganese;
manganese group element atom		Escherichia coli metabolite;
micronutrient
mercury
Mercury: A silver metallic element that exists as a liquid at room temperature. It has the atomic symbol Hg (from hydrargyrum, liquid silver), atomic number 80, and atomic weight 200.59. Mercury is used in many industrial applications and its salts have been employed therapeutically as purgatives, antisyphilitics, disinfectants, and astringents. It can be absorbed through the skin and mucous membranes which leads to MERCURY POISONING. Because of its toxicity, the clinical use of mercury and mercurials is diminishing.. mercury(0) : Elemental mercury of oxidation state zero.		2.0310elemental mercury;
zinc group element atom		neurotoxin
rhodium
Rhodium: A hard and rare metal of the platinum group, atomic number 45, atomic weight 102.905, symbol Rh.. rhodium atom : A cobalt group element atom of atomic number 45.		2.3110cobalt group element atom
ruthenium
Ruthenium: A hard, brittle, grayish-white rare earth metal with an atomic symbol Ru, atomic number 44, and atomic weight 101.07. It is used as a catalyst and hardener for PLATINUM and PALLADIUM.		7.110iron group element atom;
platinum group metal atom
silver
Silver: An element with the atomic symbol Ag, atomic number 47, and atomic weight 107.87. It is a soft metal that is used medically in surgical instruments, dental prostheses, and alloys. Long-continued use of silver salts can lead to a form of poisoning known as ARGYRIA.		2.4920copper group element atom;
elemental silver		Escherichia coli metabolite
titanium
Titanium: A dark-gray, metallic element of widespread distribution but occurring in small amounts with atomic number, 22, atomic weight, 47.867 and symbol, Ti; specific gravity, 4.5; used for fixation of fractures.		2.1510titanium group element atom
cadmium
Cadmium: An element with atomic symbol Cd, atomic number 48, and atomic weight 112.41. It is a metal and ingestion will lead to CADMIUM POISONING.. elemental cadmium : An element in the zinc group of the periodic table with atomic number 48, atomic mass 112, M.P. 321degreeC, and B.P. 765degreeC). An odourless, tasteless, and highly poisonous soft, ductile, lustrous metal with electropositive properties. It has eight stable isotopes: (106)Cd, (108)Cd,(110)Cd, (111)Cd, (112)Cd, (113)Cd, (114)Cd and (116)Cd, with (112)Cd and (114)Cd being the most common.		3.83110cadmium molecular entity;
zinc group element atom
chromium
Chromium: A trace element that plays a role in glucose metabolism. It has the atomic symbol Cr, atomic number 24, and atomic weight 52. According to the Fourth Annual Report on Carcinogens (NTP85-002,1985), chromium and some of its compounds have been listed as known carcinogens.. chromium ion : An chromium atom having a net electric charge.. chromium atom : A chromium group element atom that has atomic number 24.		2.0210chromium group element atom;
metal allergen		micronutrient
gold
Gold: A yellow metallic element with the atomic symbol Au, atomic number 79, and atomic weight 197. It is used in jewelry, goldplating of other metals, as currency, and in dental restoration. Many of its clinical applications, such as ANTIRHEUMATIC AGENTS, are in the form of its salts.		2.2510copper group element atom;
elemental gold
sodium pyrophosphate
sodium pyrophosphate: RN refers to diphosphoric acid, tetra-Na salt; structure. sodium diphosphate : An inorganic sodium salt comprised of a diphosphate(4-) anion and four sodium(1+) cations. More commonly known as tetrasodium pyrophosphate, it finds much use in the food industry as an emulsifier and in dental hygiene as a calcium-chelating salt.		2.0710inorganic sodium saltchelator;
food emulsifier;
food thickening agent
copper sulfate
Copper Sulfate: A sulfate salt of copper. It is a potent emetic and is used as an antidote for poisoning by phosphorus. It also can be used to prevent the growth of algae.. copper(II) sulfate : A metal sulfate compound having copper(2+) as the metal ion.		2.0310metal sulfateemetic;
fertilizer;
sensitiser
deuterium
Deuterium: The stable isotope of hydrogen. It has one neutron and one proton in the nucleus.		2.610dihydrogen
fluorine
Fluorine: A nonmetallic, diatomic gas that is a trace element and member of the halogen family. It is used in dentistry as fluoride (FLUORIDES) to prevent dental caries.		3.1550diatomic fluorine;
gas molecular entity		NMR chemical shift reference compound
chlorine
Chlorine: An element with atomic symbol Cl, atomic number 17, and atomic weight 35, and member of the halogen family.		1.9710diatomic chlorine;
gas molecular entity		bleaching agent
ozone
Ozone: The unstable triatomic form of oxygen, O3. It is a powerful oxidant that is produced for various chemical and industrial uses. Its production is also catalyzed in the ATMOSPHERE by ULTRAVIOLET RAY irradiation of oxygen or other ozone precursors such as VOLATILE ORGANIC COMPOUNDS and NITROGEN OXIDES. About 90% of the ozone in the atmosphere exists in the stratosphere (STRATOSPHERIC OZONE).. ozone : An elemental molecule with formula O3. An explosive, pale blue gas (b.p. -112degreeC) that has a characteristic, pungent odour, it is continuously produced in the upper atmosphere by the action of solar ultraviolet radiation on atmospheric oxygen. It is an antimicrobial agent used in the production of bottled water, as well as in the treatment of meat, poultry and other foodstuffs.		3.1350elemental molecule;
gas molecular entity;
reactive oxygen species;
triatomic oxygen		antiseptic drug;
disinfectant;
electrophilic reagent;
greenhouse gas;
mutagen;
oxidising agent;
tracer
cadmium chloride
Cadmium Chloride: A cadmium halide in the form of colorless crystals, soluble in water, methanol, and ethanol. It is used in photography, in dyeing, and calico printing, and as a solution to precipitate sulfides. (McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed). cadmium dichloride : A cadmium coordination entity in which cadmium(2+) and Cl(-) ions are present in the ratio 2:1. Although considered to be ionic, it has considerable covalent character to its bonding.		2.0610cadmium coordination entity
rhamnose
[no description available]		2.0410L-rhamnose
2-nitrofluoranthene
[no description available]		2.110
titanium dioxide
titanium dioxide: used medically as protectant against externally caused irritation & sunlight; high concentrations of dust may cause irritation to respiratory tract; RN given refers to titanium oxide (TiO2); structure. titanium dioxide : A titanium oxide with the formula TiO2. A naturally occurring oxide sourced from ilmenite, rutile and anatase, it has a wide range of applications.		2.1510titanium oxidesfood colouring
myrmicacin
myrmicacin: found in secretions of South American leaf-cutting ant; inhibitor for mitotic progression after metaphase. 3-hydroxydecanoic acid : A medium-chain fatty acid that is decanoic acid substituted at position 3 by a hydroxy group.		2.25103-hydroxy fatty acid;
medium-chain fatty acid		antimitotic;
Escherichia coli metabolite
tetradecanoylphorbol acetate
Tetradecanoylphorbol Acetate: A phorbol ester found in CROTON OIL with very effective tumor promoting activity. It stimulates the synthesis of both DNA and RNA.. phorbol ester : Esters of phorbol, originally found in croton oil (from Croton tiglium, of the family Euphorbiaceae). A number of phorbol esters possess activity as tumour promoters and activate the mechanisms associated with cell growth. Some of these are used in experiments as activators of protein kinase C.. phorbol 13-acetate 12-myristate : A phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted into the corresponding acetate and myristate esters. It is a major active constituent of the seed oil of Croton tiglium. It has been used as a tumour promoting agent for skin carcinogenesis in rodents and is associated with increased cell proliferation of malignant cells. However its function is controversial since a decrease in cell proliferation has also been observed in several cancer cell types.		2.1310acetate ester;
diester;
phorbol ester;
tertiary alpha-hydroxy ketone;
tetradecanoate ester		antineoplastic agent;
apoptosis inducer;
carcinogenic agent;
mitogen;
plant metabolite;
protein kinase C agonist;
reactive oxygen species generator
9-hydroxybenzo(a)pyrene
9-hydroxybenzo(a)pyrene: RN given refers to unlabeled parent cpd		1.9710ortho- and peri-fused polycyclic arene
3,9-dinitrofluoranthene
[no description available]		1.9810nitronaphthalene
tetrachloroethylene
Tetrachloroethylene: A chlorinated hydrocarbon used as an industrial solvent and cooling liquid in electrical transformers. It is a potential carcinogen.		2.0410chlorocarbon;
chloroethenes		nephrotoxic agent
pyrene
pyrene: structure in Merck Index, 9th ed, #7746. pyrene : An ortho- and peri-fused polycyclic arene consisting of four fused benzene rings, resulting in a flat aromatic system.		8.141180ortho- and peri-fused polycyclic arenefluorescent probe;
persistent organic pollutant
alkenes
[no description available]		2.0410
cyclopenta(c,d)pyrene
cyclopenta(c,d)pyrene: structure		1.9710pyrenes
2,3,4,5-tetrachlorobiphenyl
tetrachlorobiphenyl : Any polychlorobiphenyl with molecular formula C12H6Cl4.		2.0410tetrachlorobenzene;
tetrachlorobiphenyl
2,5-dichlorobiphenyl
2,5-dichlorobiphenyl : A dichlorobiphenyl that is p-dichlorobenzene in which one of the hydrogens has been replaced by a phenyl group.		2.0410dichlorobenzene;
dichlorobiphenyl
2,4'-dichlorobiphenyl
2,4'-dichlorobiphenyl: RN given refers to unlabeled cpd. 2,4'-dichlorobiphenyl : A dichlorobiphenyl that is chlorobenzene in which the hydrogen at position 2 has been replaced by a 4-chlorophenyl group.		7.4320dichlorobiphenyl;
monochlorobenzenes
2,4,5,2',4',5'-hexachlorobiphenyl
[no description available]		2.7330hexachlorobiphenyl
2,4,6-trichlorobiphenyl
2,4,6-trichlorobiphenyl: structure given in first source		2.0410
1,8-dinitropyrene
[no description available]		6.9710pyrenes
permethrin
hemoglobin Atlanta-Coventry: Leu replaced by Pro at beta75 and Leu deleted at beta141		2.0410cyclopropanecarboxylate ester;
cyclopropanes		agrochemical;
ectoparasiticide;
pyrethroid ester acaricide;
pyrethroid ester insecticide;
scabicide
chlorodiphenyl (54% chlorine)
Chlorodiphenyl (54% Chlorine): A mixture of polychlorinated biphenyls that induces hepatic microsomal UDP-glucuronyl transferase activity towards thyroxine.. Aroclor 1254 : A mixture of polychlorobiphenyls of unspecified composition, containing 54% chlorine (X = Cl or H).		1.9810
7,8-dihydro-7,8-dihydroxybenzo(a)pyrene 9,10-oxide
7,8-Dihydro-7,8-dihydroxybenzo(a)pyrene 9,10-oxide: 7,8,8a,9a-Tetrahydrobenzo(10,11)chryseno (3,4-b)oxirene-7,8-diol. A benzopyrene derivative with carcinogenic and mutagenic activity.		2.3820epoxideintercalator
3,4,5,3',4'-pentachlorobiphenyl
3,3',4,4',5-pentachlorobiphenyl : A pentachlorobiphenyl in which the chlorines are located at the 3, 4, 5, 3', and 4' positions.		2.0510pentachlorobiphenyl;
trichlorobenzene
nitrogen pentoxide
nitrogen pentoxide: structure		2.110nitrogen oxide
enrofloxacin
Enrofloxacin: A fluoroquinolone antibacterial and antimycoplasma agent that is used in veterinary practice.. enrofloxacin : A quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid substituted by an oxo group at position 4, a fluoro group at position 6, a cyclopropyl group at position 1 and a 4-ethylpiperazin-1-yl group at position 7. It is a veterinary antibacterial agent used for the treatment of pets.		2.610cyclopropanes;
N-alkylpiperazine;
N-arylpiperazine;
organofluorine compound;
quinolinemonocarboxylic acid;
quinolone		antibacterial agent;
antimicrobial agent;
antineoplastic agent
4-isothiocyanatobenzenesulfonate
4-isothiocyanatobenzenesulfonate: inhibitors of acid extrusion; amino-reactive agent; inhibits anion fluxes in erythrocytes; RN given refers to sulfonic acid		2.0510
nicotine
(S)-nicotine : A 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum.		2.02103-(1-methylpyrrolidin-2-yl)pyridineanxiolytic drug;
biomarker;
immunomodulator;
mitogen;
neurotoxin;
nicotinic acetylcholine receptor agonist;
peripheral nervous system drug;
phytogenic insecticide;
plant metabolite;
psychotropic drug;
teratogenic agent;
xenobiotic
succinyl-coenzyme a
[no description available]		2.0310omega-carboxyacyl-CoAEscherichia coli metabolite;
inhibitor;
mouse metabolite
aceanthrylene
aceanthrylene: structure given in first source		2.0310ortho- and peri-fused polycyclic arene
benzo(g)chrysene-11,12-dihydrodiol-13,14-epoxide
benzo(g)chrysene-11,12-dihydrodiol-13,14-epoxide: structure given in first source; RN given refers to (7alpha,6beta,8abeta,9abeta)-isomer		1.9810
dimethyldioxirane
dimethyldioxirane: structure given in first source; powerful oxidizing agent		710
caprylates
Caprylates: Derivatives of caprylic acid. Included under this heading are a broad variety of acid forms, salts, esters, and amides that contain a carboxy terminated eight carbon aliphatic structure.. octanoate : A straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis.		2.4820fatty acid anion 8:0;
straight-chain saturated fatty acid anion		human metabolite;
Saccharomyces cerevisiae metabolite
2-o-rhamnopyranosyl-rhamnopyranosyl-3-hydroxyldecanoyl-3-hydroxydecanoate
2-O-rhamnopyranosyl-rhamnopyranosyl-3-hydroxyldecanoyl-3-hydroxydecanoate: rhamnolipid biosurfactant from Pseudomonas aeruginosa UG2; active in removing hydrophobic cpds from soil; structure in first source		2.0410
peroxynitrous acid
Peroxynitrous Acid: A potent oxidant synthesized by the cell during its normal metabolism. Peroxynitrite is formed from the reaction of two free radicals, NITRIC OXIDE and the superoxide anion (SUPEROXIDES).		2.0610nitrogen oxoacid
fullerene c60
Fullerenes: A polyhedral CARBON structure composed of around 60-80 carbon atoms in pentagon and hexagon configuration. They are named after Buckminster Fuller because of structural resemblance to geodesic domes. Fullerenes can be made in high temperature such as arc discharge in an inert atmosphere.. fullerene : A compound composed solely of an even number of carbon atoms, which form a cage-like fused-ring polycyclic system with twelve five-membered rings and the rest six-membered rings. The term has been broadened to include any closed cage structure consisting entirely of three-coordinate carbon atoms.		2.7530fullerenegeroprotector
hydroxyl radical
Hydroxyl Radical: The univalent radical OH. Hydroxyl radical is a potent oxidizing agent.		2.0210oxygen hydride;
oxygen radical;
reactive oxygen species
peroxymonosulfate
peroxymonosulfate: oxidizing agent in prevention of tooth discoloration; RN given refers to ion(2-)		7.4110sulfur oxide;
sulfur oxoanion
fenton's reagent
Fenton's reagent: used for oxidizing sugars & alcohols		2.0710
rhamnopyranosyl-3-hydroxydecanoyl-3-hydroxydecanoate
rhamnopyranosyl-3-hydroxydecanoyl-3-hydroxydecanoate: rhamnolipid biosurfactant from Pseudomonas aeruginosa UG2; active in removing hydrophobic cpds from soil; structure in first source. L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid : A glycolipid, an alpha-L-rhamnoside of 3-[(3-hydroxydecanoyl)oxy]decanoic acid.		2.0410alpha-L-rhamnoside;
glycolipid		nonionic surfactant
desosamine
desosamine: RN given for (D-xylo)-isomer; structure in first source		2.0310amino sugar
biotin
vitamin B7 : Any member of a group of vitamers that belong to the chemical structural class called biotins that exhibit biological activity against vitamin B7 deficiency. Vitamin B7 deficiency is very rare in individuals who take a normal balanced diet. Foods rich in biotin are egg yolk, liver, cereals, vegetables (spinach, mushrooms) and rice. Symptoms associated with vitamin B7 deficiency include thinning hair, scaly skin rashes around eyes, nose and mouth, and brittle nails. The vitamers include biotin and its ionized and salt forms.		2.0410biotins;
vitamin B7		coenzyme;
cofactor;
Escherichia coli metabolite;
fundamental metabolite;
human metabolite;
mouse metabolite;
nutraceutical;
prosthetic group;
Saccharomyces cerevisiae metabolite
aflatoxin b1
Aflatoxin B1: A potent hepatotoxic and hepatocarcinogenic mycotoxin produced by the Aspergillus flavus group of fungi. It is also mutagenic, teratogenic, and causes immunosuppression in animals. It is found as a contaminant in peanuts, cottonseed meal, corn, and other grains. The mycotoxin requires epoxidation to aflatoxin B1 2,3-oxide for activation. Microsomal monooxygenases biotransform the toxin to the less toxic metabolites aflatoxin M1 and Q1.. aflatoxin B1 : An aflatoxin having a tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene skeleton with oxygen functionality at positions 1, 4 and 11.		7.0210aflatoxin;
aromatic ether;
aromatic ketone		carcinogenic agent;
human metabolite
2-chlorobiphenyl
2-chlorobiphenyl: RN from Toxlit. 2-chlorobiphenyl : A monochlorobiphenyl carrying a single chloro substituent at position 2.. monochlorobiphenyl : A chlorobiphenyl carrying a single chloro substituent at unspecified position.. chlorobiphenyl : A chloroarene that consists of a biphenyl skeleton substituted by one or more chloro groups.		2.0410monochlorobiphenyl
7-dehydrocholesterol
[no description available]		2.04103beta-hydroxy-Delta(5)-steroid;
3beta-sterol;
cholestanoid;
Delta(5),Delta(7)-sterol		human metabolite;
mouse metabolite
betadex
beta-Cyclodextrins: Cyclic GLUCANS consisting of seven (7) glucopyranose units linked by 1,4-glycosidic bonds.		2.110cyclodextrin
acetyl coenzyme a
Acetyl Coenzyme A: Acetyl CoA participates in the biosynthesis of fatty acids and sterols, in the oxidation of fatty acids and in the metabolism of many amino acids. It also acts as a biological acetylating agent.		2.0310acyl-CoAacyl donor;
coenzyme;
effector;
fundamental metabolite
retinol
Vitamin A: Retinol and derivatives of retinol that play an essential role in metabolic functioning of the retina, the growth of and differentiation of epithelial tissue, the growth of bone, reproduction, and the immune response. Dietary vitamin A is derived from a variety of CAROTENOIDS found in plants. It is enriched in the liver, egg yolks, and the fat component of dairy products.. vitamin A : Any member of a group of fat-soluble retinoids produced via metabolism of provitamin A carotenoids that exhibit biological activity against vitamin A deficiency. Vitamin A is involved in immune function, vision, reproduction, and cellular communication.. all-trans-retinol : A retinol in which all four exocyclic double bonds have E- (trans-) geometry.. retinol : A retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified).		2.0410retinol;
vitamin A		human metabolite;
mouse metabolite;
plant metabolite
cyanoginosin lr
cyanoginosin LR: cyclic heptapeptide from cyanobacterium Microcystis aeruginosa. microcystin-LR : A microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl,L-arginyl, 2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. Produced by the cyanobacterium Microcystis aeruginosa, it is the most studied of the microcystins.		2.0710microcystinbacterial metabolite;
EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor;
environmental contaminant;
xenobiotic
cocaine
Cocaine: An alkaloid ester extracted from the leaves of plants including coca. It is a local anesthetic and vasoconstrictor and is clinically used for that purpose, particularly in the eye, ear, nose, and throat. It also has powerful central nervous system effects similar to the amphetamines and is a drug of abuse. Cocaine, like amphetamines, acts by multiple mechanisms on brain catecholaminergic neurons; the mechanism of its reinforcing effects is thought to involve inhibition of dopamine uptake.. cocaine : A tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca.		2.3820benzoate ester;
methyl ester;
tertiary amino compound;
tropane alkaloid		adrenergic uptake inhibitor;
central nervous system stimulant;
dopamine uptake inhibitor;
environmental contaminant;
local anaesthetic;
mouse metabolite;
plant metabolite;
serotonin uptake inhibitor;
sodium channel blocker;
sympathomimetic agent;
vasoconstrictor agent;
xenobiotic
eicosapentaenoic acid
icosapentaenoic acid : Any straight-chain, C20 polyunsaturated fatty acid having five C=C double bonds.. all-cis-5,8,11,14,17-icosapentaenoic acid : An icosapentaenoic acid having five cis-double bonds at positions 5, 8, 11, 14 and 17.		2.1310icosapentaenoic acid;
omega-3 fatty acid		anticholesteremic drug;
antidepressant;
antineoplastic agent;
Daphnia galeata metabolite;
fungal metabolite;
micronutrient;
mouse metabolite;
nutraceutical
zeatin
Zeatin: An aminopurine factor in plant extracts that induces cell division. (Grant & Hackh's Chemical Dict, 5th ed)		2.0310zeatinplant metabolite
riboflavin
vitamin B2 : Any member of a group of vitamers that belong to the chemical structural class called flavins that exhibit biological activity against vitamin B2 deficiency. Symptoms associated with vitamin B2 deficiency include glossitis, seborrhea, angular stomaitis, cheilosis and photophobia. The vitamers include riboflavin and its phosphate derivatives (and includes their salt, ionised and hydrate forms).		1.9910flavin;
vitamin B2		anti-inflammatory agent;
antioxidant;
cofactor;
Escherichia coli metabolite;
food colouring;
fundamental metabolite;
human urinary metabolite;
mouse metabolite;
photosensitizing agent;
plant metabolite
pyrophosphate
Diphosphates: Inorganic salts of phosphoric acid that contain two phosphate groups.		2.0710diphosphate ion
curcumin
Curcumin: A yellow-orange dye obtained from tumeric, the powdered root of CURCUMA longa. It is used in the preparation of curcuma paper and the detection of boron. Curcumin appears to possess a spectrum of pharmacological properties, due primarily to its inhibitory effects on metabolic enzymes.. curcumin : A beta-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of Curcuma longa.		7.5320aromatic ether;
beta-diketone;
diarylheptanoid;
enone;
polyphenol		anti-inflammatory agent;
antifungal agent;
antineoplastic agent;
biological pigment;
contraceptive drug;
dye;
EC 1.1.1.205 (IMP dehydrogenase) inhibitor;
EC 1.1.1.21 (aldehyde reductase) inhibitor;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor;
EC 1.8.1.9 (thioredoxin reductase) inhibitor;
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor;
EC 3.5.1.98 (histone deacetylase) inhibitor;
flavouring agent;
food colouring;
geroprotector;
hepatoprotective agent;
immunomodulator;
iron chelator;
ligand;
lipoxygenase inhibitor;
metabolite;
neuroprotective agent;
nutraceutical;
radical scavenger
thiourea
Thiourea: A photographic fixative used also in the manufacture of resins. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), this substance may reasonably be anticipated to be a carcinogen (Merck Index, 9th ed). Many of its derivatives are ANTITHYROID AGENTS and/or FREE RADICAL SCAVENGERS.. thiourea : The simplest member of the thiourea class, consisting of urea with the oxygen atom substituted by sulfur.		210one-carbon compound;
thioureas;
ureas		antioxidant;
chromophore
indigo carmine
Indigo Carmine: Indolesulfonic acid used as a dye in renal function testing for the detection of nitrates and chlorates, and in the testing of milk.. indigo carmine : An organic sodium salt resulting from the formal condensation of indigo carmine (acid form) with two equivalents of sodium hydroxide. It is an indicator at pH 11.5-14, changing from blue to yellow.		2.4220
tamoxifen
[no description available]		2.0210stilbenoid;
tertiary amino compound		angiogenesis inhibitor;
antineoplastic agent;
bone density conservation agent;
EC 1.2.3.1 (aldehyde oxidase) inhibitor;
EC 2.7.11.13 (protein kinase C) inhibitor;
estrogen antagonist;
estrogen receptor antagonist;
estrogen receptor modulator
laccase
Laccase: A copper-containing oxidoreductase enzyme that catalyzes the oxidation of 4-benzenediol to 4-benzosemiquinone. It also has activity towards a variety of O-quinols and P-quinols. It primarily found in FUNGI and is involved in LIGNIN degradation, pigment biosynthesis and detoxification of lignin-derived products.		2.5520
nitrogen dioxide
Nitrogen Dioxide: Nitrogen oxide (NO2). A highly poisonous gas. Exposure produces inflammation of lungs that may only cause slight pain or pass unnoticed, but resulting edema several days later may cause death. (From Merck, 11th ed) It is a major atmospheric pollutant that is able to absorb UV light that does not reach the earth's surface.		1.9910nitrogen oxide
ovalbumin
Ovalbumin: An albumin obtained from the white of eggs. It is a member of the serpin superfamily.		2.4220
luteolin
[no description available]		6.98103'-hydroxyflavonoid;
tetrahydroxyflavone		angiogenesis inhibitor;
anti-inflammatory agent;
antineoplastic agent;
apoptosis inducer;
c-Jun N-terminal kinase inhibitor;
EC 2.3.1.85 (fatty acid synthase) inhibitor;
immunomodulator;
nephroprotective agent;
plant metabolite;
radical scavenger;
vascular endothelial growth factor receptor antagonist
vitamin d 2
Ergocalciferols: Derivatives of ERGOSTEROL formed by ULTRAVIOLET RAYS breaking of the C9-C10 bond. They differ from CHOLECALCIFEROL in having a double bond between C22 and C23 and a methyl group at C24.. vitamin D2 : A vitamin D supplement and has been isolated from alfalfa.		2.0410hydroxy seco-steroid;
seco-ergostane;
vitamin D		bone density conservation agent;
nutraceutical;
plant metabolite;
rodenticide
cholecalciferol
Cholecalciferol: Derivative of 7-dehydroxycholesterol formed by ULTRAVIOLET RAYS breaking of the C9-C10 bond. It differs from ERGOCALCIFEROL in having a single bond between C22 and C23 and lacking a methyl group at C24.. calciol : A hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone.		2.0410D3 vitamins;
hydroxy seco-steroid;
seco-cholestane;
secondary alcohol;
steroid hormone		geroprotector;
human metabolite
rutin
Hydroxyethylrutoside: Monohydroxyethyl derivative of rutin. Peripheral circulation stimulant used in treatment of venous disorders.		2.0410disaccharide derivative;
quercetin O-glucoside;
rutinoside;
tetrahydroxyflavone		antioxidant;
metabolite
prostaglandin f3alpha
prostaglandin F3alpha : A prostaglandin Falpha that is prosta-5,13,17-trien-1-oic acid carrying three hydroxy substituents at positions 9alpha, 11alpha and 15.		2.1310prostaglandins Falpha
vitamin k 1
Vitamin K 1: A family of phylloquinones that contains a ring of 2-methyl-1,4-naphthoquinone and an isoprenoid side chain. Members of this group of vitamin K 1 have only one double bond on the proximal isoprene unit. Rich sources of vitamin K 1 include green plants, algae, and photosynthetic bacteria. Vitamin K1 has antihemorrhagic and prothrombogenic activity.. phylloquinone : A member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones.		2.0410phylloquinones;
vitamin K		cofactor;
human metabolite;
plant metabolite
ic 261
IC 261: a caseine kinase-1 inhibitor; structure in first source		2.0810
lead
Lead: A soft, grayish metal with poisonous salts; atomic number 82, atomic weight 207.2, symbol Pb.		2.7230carbon group element atom;
elemental lead;
metal atom		neurotoxin
triphenyltin
triphenyltin: triphenyltin derivatives widely used as pesticides; all of first source is triphenyltin cpds		2.4320
arsenic
Arsenic: A shiny gray element with atomic symbol As, atomic number 33, and atomic weight 75. It occurs throughout the universe, mostly in the form of metallic arsenides. Most forms are toxic. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), arsenic and certain arsenic compounds have been listed as known carcinogens. (From Merck Index, 11th ed)		7.8220metalloid atom;
pnictogen		micronutrient
boron
Boron: A trace element with the atomic symbol B, atomic number 5, and atomic weight [10.806; 10.821]. Boron-10, an isotope of boron, is used as a neutron absorber in BORON NEUTRON CAPTURE THERAPY.		2.4110boron group element atom;
metalloid atom;
nonmetal atom		micronutrient
abscisic acid
Abscisic Acid: Abscission-accelerating plant growth substance isolated from young cotton fruit, leaves of sycamore, birch, and other plants, and from potatoes, lemons, avocados, and other fruits.. (S)-2-trans-abscisic acid : A 2-trans-abscisic acid with (S)-configuration at the chiral centre.. (+)-abscisic acid : The naturally occurring (1'S)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses such as drought and cold.		2.03102-trans-abscisic acid
vitamin a2
vitamin A2: RN given refers to cpd without isomeric designation. all-trans-3,4-didehydroretinol : A retinoid derived from 3,4-desaturation of the beta-ionone ring of all-trans-retinol.		2.0410retinoid;
vitamin A		human xenobiotic metabolite;
marine xenobiotic metabolite;
mouse metabolite
bifenthrin
bifenthrin: a type I pyrethroid. bifenthrin : A carboxylic ester obtained by formal condensation of cis-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropanecarboxylic acid and [(2-methyl-1,1'-biphenyl)-3-yl]methanol.. kappa-bifenthrin : A carboxylic ester obtained by formal condensation of the carboxy group of (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarboxylic acid with the hydroxy group of [(2-methyl-1,1'-biphenyl)-3-yl]methanol.		2.0410carboxylic ester;
cyclopropanecarboxylate ester;
cyclopropanes;
organochlorine compound;
organofluorine compound		pyrethroid ester acaricide;
pyrethroid ester insecticide
chlorophyll
chlorophyll a': RN refers to (SP-4-2-(3S-(3alpha(2E,7S*,11S*),4beta,21alpha)))-isomer		2.0810
beta-escin
[no description available]		1.9910
phoxim
phoxim: structure		2.0110
mocetinostat
mocetinostat: undergoing phase II clinical trials for treatment of cancer. mocetinostat : A benzamide obtained by formal condensation of the carboxy group of 4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an orally active and isotype-selective HDAC inhibitor which exhibits antitumour activity (IC50 = 0.15, 0.29, 1.66 and 0.59 muM for HDAC1, HDAC2, HDAC3 and HDAC11).		2.7220aminopyrimidine;
benzamides;
pyridines;
secondary amino compound;
secondary carboxamide;
substituted aniline		antineoplastic agent;
apoptosis inducer;
autophagy inducer;
cardioprotective agent;
EC 3.5.1.98 (histone deacetylase) inhibitor;
hepatotoxic agent
zeolites
[no description available]		2.0210
sumanene
sumanene: structure in first source		7.0510
chlorophyll b
[no description available]		2.0510chlorophyllcofactor
sepharose
agarose : A linear polysaccharide made up from alternating D-galactose and 3,6-anhydro-alpha-L-galactopyranose residues joined by alpha-(1->3)- and beta-(1->4)-linkages.		2.0810
nad
NAD(1-) : An anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety.		210organophosphate oxoanioncofactor;
human metabolite;
hydrogen acceptor;
Saccharomyces cerevisiae metabolite
cellulose
DEAE-Cellulose: Cellulose derivative used in chromatography, as ion-exchange material, and for various industrial applications.		7.4110glycoside
phosphatidylcholines
Phosphatidylcholines: Derivatives of PHOSPHATIDIC ACIDS in which the phosphoric acid is bound in ester linkage to a CHOLINE moiety.		1.99101,2-diacyl-sn-glycero-3-phosphocholine
chlorophyll a
Chlorophyll: Porphyrin derivatives containing magnesium that act to convert light energy in photosynthetic organisms.. chlorophyll : A family of magnesium porphyrins, defined by the presence of a fifth ring beyond the four pyrrole-like rings. The rings can have various side chains which usually include a long phytol chain.		4.32180chlorophyll;
methyl ester		cofactor
chitosan
[no description available]		7.2110
sodium nitrite
Sodium Nitrite: Nitrous acid sodium salt. Used in many industrial processes, in meat curing, coloring, and preserving, and as a reagent in ANALYTICAL CHEMISTRY TECHNIQUES. It is used therapeutically as an antidote in cyanide poisoning. The compound is toxic and mutagenic and will react in vivo with secondary or tertiary amines thereby producing highly carcinogenic nitrosamines.. sodium nitrite : An inorganic sodium salt having nitrite as the counterion. Used as a food preservative and antidote to cyanide poisoning.		1.9610inorganic sodium salt;
nitrite salt		antidote to cyanide poisoning;
antihypertensive agent;
antimicrobial food preservative;
food antioxidant;
poison
glycolipids
[no description available]		2.6320
ascorbic acid
Ascorbic Acid: A six carbon compound related to glucose. It is found naturally in citrus fruits and many vegetables. Ascorbic acid is an essential nutrient in human diets, and necessary to maintain connective tissue and bone. Its biologically active form, vitamin C, functions as a reducing agent and coenzyme in several metabolic pathways. Vitamin C is considered an antioxidant.. L-ascorbic acid : The L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate.. L-ascorbate : The L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants.. vitamin C : Any member of a group of vitamers that belong to the chemical structural class called butenolides that exhibit biological activity against vitamin C deficiency in animals. The vitamers include L-ascorbic acid and its salt, ionized and oxidized forms.		2.4520ascorbic acid;
vitamin C		coenzyme;
cofactor;
flour treatment agent;
food antioxidant;
food colour retention agent;
geroprotector;
plant metabolite;
skin lightening agent
salicylates
Salicylates: The salts or esters of salicylic acids, or salicylate esters of an organic acid. Some of these have analgesic, antipyretic, and anti-inflammatory activities by inhibiting prostaglandin synthesis.. hydroxybenzoate : Any benzoate derivative carrying a single carboxylate group and at least one hydroxy substituent.. salicylates : Any salt or ester arising from reaction of the carboxy group of salicylic acid, or any ester resulting from the condensation of the phenolic hydroxy group of salicylic acid with an organic acid.. salicylate : A monohydroxybenzoate that is the conjugate base of salicylic acid.		2.1510monohydroxybenzoateplant metabolite
kaolinite
Kaolin: The most common mineral of a group of hydrated aluminum silicates, approximately H2Al2Si2O8-H2O. It is prepared for pharmaceutical and medicinal purposes by levigating with water to remove sand, etc. (From Merck Index, 11th ed) The name is derived from Kao-ling (Chinese: high ridge), the original site. (From Grant & Hackh's Chemical Dictionary, 5th ed). kaolin : An aluminosilicate soft white mineral named after the hill in China (Kao-ling) from which it was mined for centuries. In its natural state kaolin is a white, soft powder consisting principally of the mineral kaolinite, and varying amounts of other minerals such as muscovite, quartz, feldspar, and anatase. It is used in the manufacture of china and porcelain and also widely used in the production of paper, rubber, paint, drying agents, and many other products.		2.610aluminosilicate mineral;
mixture		antidiarrhoeal drug;
excipient
clay
Clay: A naturally-occurring rock or soil constituent characterized by particles with a diameter of less than 0.005 mm. It is composed primarily of hydrous aluminum silicates, trace amounts of metal OXIDES, and organic matter.		2.0510
pyrethrins
[no description available]		2.0410
gibberellins
[no description available]		2.0310
deoxyguanosine
[no description available]		6.9610purine 2'-deoxyribonucleoside;
purines 2'-deoxy-D-ribonucleoside		Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite
folic acid
folcysteine: used to promote fertility in chickens. vitamin B9 : Any B-vitamin that exhibits biological activity against vitamin B9 deficiency. Vitamin B9 refers to the many forms of folic acid and its derivatives, including tetrahydrofolic acid (the active form), methyltetrahydrofolate (the primary form found in blood), methenyltetrahydrofolate, folinic acid amongst others. They are present in abundance in green leafy vegetables, citrus fruits, and animal products. Lack of vitamin B9 leads to anemia, a condition in which the body cannot produce sufficient number of red blood cells. Symptoms of vitamin B9 deficiency include fatigue, muscle weakness, and pale skin.		2.0410folic acids;
N-acyl-amino acid		human metabolite;
mouse metabolite;
nutrient
pheophytin a
pheophytin a: structure given in first source; RN given refers to (3S-(3alpha(2E,7S*,11S*),4beta,21beta))-isomer		3.3360
phosphorus radioisotopes
Phosphorus Radioisotopes: Unstable isotopes of phosphorus that decay or disintegrate emitting radiation. P atoms with atomic weights 28-34 except 31 are radioactive phosphorus isotopes.		2.3820
phenanthrenes
Phenanthrenes: POLYCYCLIC AROMATIC HYDROCARBONS composed of three fused BENZENE rings.. phenanthrenes : Any benzenoid aromatic compound that consists of a phenanthrene skeleton and its substituted derivatives thereof.		7.21360
ConditionIndicatedRelationship StrengthStudiesTrials
Innate Inflammatory Response
[description not available]		02.7830
Inflammation
A pathological process characterized by injury or destruction of tissues caused by a variety of cytologic and chemical reactions. It is usually manifested by typical signs of pain, heat, redness, swelling, and loss of function.		02.7830
Plasmodium falciparum Malaria
[description not available]		02.110
Malaria, Falciparum
Malaria caused by PLASMODIUM FALCIPARUM. This is the severest form of malaria and is associated with the highest levels of parasites in the blood. This disease is characterized by irregularly recurring febrile paroxysms that in extreme cases occur with acute cerebral, renal, or gastrointestinal manifestations.		02.110
Anemia, Fanconi
[description not available]		02.1310
Fanconi Anemia
Congenital disorder affecting all bone marrow elements, resulting in ANEMIA; LEUKOPENIA; and THROMBOPENIA, and associated with cardiac, renal, and limb malformations as well as dermal pigmentary changes. Spontaneous CHROMOSOME BREAKAGE is a feature of this disease along with predisposition to LEUKEMIA. There are at least 7 complementation groups in Fanconi anemia: FANCA, FANCB, FANCC, FANCD1, FANCD2, FANCE, FANCF, FANCG, and FANCL. (from Online Mendelian Inheritance in Man, http://www.ncbi.nlm.nih.gov/entrez/dispomim.cgi?id=227650, August 20, 2004)		02.1310
Infections, Staphylococcal
[description not available]		02.4110
Staphylococcal Infections
Infections with bacteria of the genus STAPHYLOCOCCUS.		02.4110
Asthma, Bronchial
[description not available]		02.610
Asthma
A form of bronchial disorder with three distinct components: airway hyper-responsiveness (RESPIRATORY HYPERSENSITIVITY), airway INFLAMMATION, and intermittent AIRWAY OBSTRUCTION. It is characterized by spasmodic contraction of airway smooth muscle, WHEEZING, and dyspnea (DYSPNEA, PAROXYSMAL).		02.610
Cardiac Failure
[description not available]		02.3110
Heart Failure
A heterogeneous condition in which the heart is unable to pump out sufficient blood to meet the metabolic need of the body. Heart failure can be caused by structural defects, functional abnormalities (VENTRICULAR DYSFUNCTION), or a sudden overload beyond its capacity. Chronic heart failure is more common than acute heart failure which results from sudden insult to cardiac function, such as MYOCARDIAL INFARCTION.		02.3110
Benign Neoplasms
[description not available]		02.9340
Neoplasms
New abnormal growth of tissue. Malignant neoplasms show a greater degree of anaplasia and have the properties of invasion and metastasis, compared to benign neoplasms.		02.9340
Sensitivity and Specificity
Binary classification measures to assess test results. Sensitivity or recall rate is the proportion of true positives. Specificity is the probability of correctly determining the absence of a condition. (From Last, Dictionary of Epidemiology, 2d ed)		03.4270
Cataract, Membranous
[description not available]		02.0810
Liver Dysfunction
[description not available]		02.0810
Cataract
Partial or complete opacity on or in the lens or capsule of one or both eyes, impairing vision or causing blindness. The many kinds of cataract are classified by their morphology (size, shape, location) or etiology (cause and time of occurrence). (Dorland, 27th ed)		02.0810
Kidney Diseases
Pathological processes of the KIDNEY or its component tissues.		02.0810
Liver Diseases
Pathological processes of the LIVER.		02.0810
Adenocarcinoma, Basal Cell
[description not available]		02.420
Cell Transformation, Neoplastic
Cell changes manifested by escape from control mechanisms, increased growth potential, alterations in the cell surface, karyotypic abnormalities, morphological and biochemical deviations from the norm, and other attributes conferring the ability to invade, metastasize, and kill.		03.1250
Cancer of Colon
[description not available]		02.4820
Adenocarcinoma
A malignant epithelial tumor with a glandular organization.		02.420
Colonic Neoplasms
Tumors or cancer of the COLON.		02.4820
Cancer of Liver
[description not available]		02.7330
Liver Neoplasms
Tumors or cancer of the LIVER.		02.7330
Cardiac Toxicity
[description not available]		02.8130
Abnormality, Heart
[description not available]		02.1110
Heart Defects, Congenital
Developmental abnormalities involving structures of the heart. These defects are present at birth but may be discovered later in life.		02.1110
Cardiotoxicity
Damage to the HEART or its function secondary to exposure to toxic substances such as drugs used in CHEMOTHERAPY; IMMUNOTHERAPY; or RADIATION.		07.8130
Liver Steatosis
[description not available]		02.1510
Fatty Liver
Lipid infiltration of the hepatic parenchymal cells resulting in a yellow-colored liver. The abnormal lipid accumulation is usually in the form of TRIGLYCERIDES, either as a single large droplet or multiple small droplets. Fatty liver is caused by an imbalance in the metabolism of FATTY ACIDS.		02.1510
Anoxemia
[description not available]		02.0410
Lordosis
The anterior concavity in the curvature of the lumbar and cervical spine as viewed from the side. The term usually refers to abnormally increased curvature (hollow back, saddle back, swayback). It does not include lordosis as normal mating posture in certain animals ( = POSTURE + SEX BEHAVIOR, ANIMAL).		07.0410
Chylopericardium
[description not available]		02.0410
Hypoxia
Sub-optimal OXYGEN levels in the ambient air of living organisms.		07.0410
Pericardial Effusion
Fluid accumulation within the PERICARDIUM. Serous effusions are associated with pericardial diseases. Hemopericardium is associated with trauma. Lipid-containing effusion (chylopericardium) results from leakage of THORACIC DUCT. Severe cases can lead to CARDIAC TAMPONADE.		07.0410
Dermatitis, Contact, Phototoxic
[description not available]		02.0510
Disease Models, Animal
Naturally-occurring or experimentally-induced animal diseases with pathological processes analogous to human diseases.		02.0710
Sarcoma, Epithelioid
[description not available]		01.9310
EHS Tumor
[description not available]		01.9310
Sarcoma
A connective tissue neoplasm formed by proliferation of mesodermal cells; it is usually highly malignant.		01.9310
Body Weight
The mass or quantity of heaviness of an individual. It is expressed by units of pounds or kilograms.		02.4320
Balkan Endemic Nephropathy
[description not available]		02.0310
Cancer of Lung
[description not available]		03.0850
Lung Neoplasms
Tumors or cancer of the LUNG.		03.0850
Adenoma, Basal Cell
[description not available]		01.9610
Adenoma
A benign epithelial tumor with a glandular organization.		06.9610
Pregnancy
The status during which female mammals carry their developing young (EMBRYOS or FETUSES) in utero before birth, beginning from FERTILIZATION to BIRTH.		02.8940
Experimental Neoplasms
[description not available]		02.3820
Cancer of Skin
[description not available]		01.9610
Cocarcinogenesis
The combination of two or more different factors in the production of cancer.		02.8840
Skin Neoplasms
Tumors or cancer of the SKIN.		01.9610
Cytomegalovirus
A genus of the family HERPESVIRIDAE, subfamily BETAHERPESVIRINAE, infecting the salivary glands, liver, spleen, lungs, eyes, and other organs, in which they produce characteristically enlarged cells with intranuclear inclusions. Infection with Cytomegalovirus is also seen as an opportunistic infection in AIDS.		01.9810
Experimental Mammary Neoplasms
[description not available]		01.9810
Adenocarcinoma, Alveolar
[description not available]		01.9810
Experimental Hepatoma
[description not available]		02.3920
Adenocarcinoma, Bronchiolo-Alveolar
A carcinoma derived from epithelium of terminal bronchioles, in which the neoplastic tissue extends along the alveolar walls and grows in small masses within the alveoli. Involvement may be uniformly diffuse and massive, or nodular, or lobular. The neoplastic cells are cuboidal or columnar and form papillary structures. Mucin may be demonstrated in some of the cells and in the material in the alveoli, which also includes denuded cells. Metastases in regional lymph nodes, and in even more distant sites, are known to occur, but are infrequent. (From Stedman, 25th ed)		01.9810
Hepatocellular Carcinoma
[description not available]		01.9910
Carcinoma, Hepatocellular
A primary malignant neoplasm of epithelial liver cells. It ranges from a well-differentiated tumor with EPITHELIAL CELLS indistinguishable from normal HEPATOCYTES to a poorly differentiated neoplasm. The cells may be uniform or markedly pleomorphic, or form GIANT CELLS. Several classification schemes have been suggested.		01.9910
Hay Fever
[description not available]		01.9910
Rhinitis, Allergic, Seasonal
Allergic rhinitis that occurs at the same time every year. It is characterized by acute CONJUNCTIVITIS with lacrimation and ITCHING, and regarded as an allergic condition triggered by specific ALLERGENS.		01.9910
Breast Cancer
[description not available]		01.9710
Leukemia P388
An experimental lymphocytic leukemia originally induced in DBA/2 mice by painting with methylcholanthrene.		01.9710
Experimental Leukemia
[description not available]		01.9710
Breast Neoplasms
Tumors or cancer of the human BREAST.		01.9710