nitrohexane

Description Research Excerpts Clinical Trials Roles Classes Pathways Study Profile Bioassays Related Drugs Related Conditions Protein Interactions Research Growth Market Indicators

Description

nitrohexane: formed by deliberate nitrosation of corn; RN given refers to cpd with unspecified nitro locant; RN & N1 from 9th CI Form Index [Medical Subject Headings (MeSH), National Library of Medicine, extracted Dec-2023]

1-nitrohexane : A primary nitroalkane that is hexane substituted by a nitro group at position 1. [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 Source	ID
PubMed CID	12589
CHEMBL ID	1234594
CHEBI ID	89185
SCHEMBL ID	264639
SCHEMBL ID	11030526
MeSH ID	M0083899

Synonyms (37)

Synonym
18xlq74wth ,
unii-18xlq74wth
smr001224477
MLS002152853
CHEMBL1234594
1-nitro-hexane
nitrohexane
hexane, 1-nitro-
c6h13no2
NCGC00091701-01
646-14-0
1-nitrohexane
ccris 6262
einecs 211-467-7
1-nitrohexane, 98%
n6c ,
inchi=1/c6h13no2/c1-2-3-4-5-6-7(8)9/h2-6h2,1h3
feyjifxfohfgcc-uhfffaoysa-
NCGC00091701-02
HMS3039I12
tox21_200707
dtxsid3025758 ,
NCGC00258261-01
cas-646-14-0
dtxcid605758
hexane, nitro-
25495-95-8
FT-0608154
AKOS015912669
nitrohexane, 1-
SCHEMBL264639
SCHEMBL11030526
1-nitrohexane, purum, >=98.0% (gc)
CHEBI:89185
Q27161371
SY266557
mfcd00007411

Research Excerpts

Effects

Excerpt	Reference	Relevance
"Nitrohexane has been identified as a major product formed following treatment of corn (Zea mays) with nitrous acid. "	( Compounds formed by treatment of corn (Zea mays) with nitrous acid. Archer, MC; Hansen, TJ; Tannenbaum, SR, 1980)	1.7

[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Roles (1)

Role	Description
human urinary metabolite	Any metabolite (endogenous or exogenous) found in human urine samples.
[role 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]

Drug Classes (1)

Class	Description
primary nitroalkane	A nitroalkane in which the nitro group is attached to a terminal carbon. Major microspecies at pH 7.3.
[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 (6)

Potency Measurements

Protein	Taxonomy	Measurement	Average (µ)	Min (ref.)	Avg (ref.)	Max (ref.)	Bioassay(s)
RAR-related orphan receptor gamma	Mus musculus (house mouse)	Potency	0.1941	0.0060	38.0041	19,952.5996	AID1159521
AR protein	Homo sapiens (human)	Potency	0.0562	0.0002	21.2231	8,912.5098	AID588516
aldehyde dehydrogenase 1 family, member A1	Homo sapiens (human)	Potency	15.8489	0.0112	12.4002	100.0000	AID1030
glucocorticoid receptor [Homo sapiens]	Homo sapiens (human)	Potency	50.1187	0.0002	14.3764	60.0339	AID588532
peroxisome proliferator-activated receptor delta	Homo sapiens (human)	Potency	0.7079	0.0010	24.5048	61.6448	AID588535
nuclear factor erythroid 2-related factor 2 isoform 1	Homo sapiens (human)	Potency	74.9780	0.0006	27.2152	1,122.0200	AID651741
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Bioassays (14)

Assay ID	Title	Year	Journal	Article
AID588497	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set	2010	Current protocols in cytometry, Oct, Volume: Chapter 13	Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588497	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set	2006	Cytometry. 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.
AID588497	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set	2010	Assay and drug development technologies, Feb, Volume: 8, Issue:1	High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID1745845	Primary qHTS for Inhibitors of ATXN expression
AID588499	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set	2010	Current protocols in cytometry, Oct, Volume: Chapter 13	Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588499	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set	2006	Cytometry. 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.
AID588499	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set	2010	Assay and drug development technologies, Feb, Volume: 8, Issue:1	High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID651635	Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression
AID504810	Antagonists of the Thyroid Stimulating Hormone Receptor: HTS campaign	2010	Endocrinology, Jul, Volume: 151, Issue:7	A small molecule inverse agonist for the human thyroid-stimulating hormone receptor.
AID588501	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set	2010	Current protocols in cytometry, Oct, Volume: Chapter 13	Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588501	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set	2006	Cytometry. 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.
AID588501	High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set	2010	Assay and drug development technologies, Feb, Volume: 8, Issue:1	High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID504812	Inverse Agonists of the Thyroid Stimulating Hormone Receptor: HTS campaign	2010	Endocrinology, Jul, Volume: 151, Issue:7	A small molecule inverse agonist for the human thyroid-stimulating hormone receptor.
AID1524436	Substrate activity at recombinant Haemophilus influenzae Chloramphenicol nitroreductase expressed in Escherichia coli assessed as initial rate of reaction at 150 uM measured at 30 sec interval for 5 mins in presence of NADPH at pH 8 under 37 degC by UV-vi	2019	Bioorganic & medicinal chemistry letters, 05-01, Volume: 29, Issue:9	Investigating the promiscuity of the chloramphenicol nitroreductase from Haemophilus influenzae towards the reduction of 4-nitrobenzene derivatives.
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Research

Studies (8)

Timeframe	Studies, This Drug (%)	All Drugs %
pre-1990	1 (12.50)	18.7374
1990's	0 (0.00)	18.2507
2000's	1 (12.50)	29.6817
2010's	5 (62.50)	24.3611
2020's	1 (12.50)	2.80
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Market Indicators

Research Demand Index: 33.85

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 moderate demand-to-supply ratio for research on this compound.

Metric	This Compound (vs All)
Research Demand Index	33.85 (24.57)
Research Supply Index	2.30 (2.92)
Research Growth Index	4.04 (4.65)
Search Engine Demand Index	41.24 (26.88)
Search Engine Supply Index	2.00 (0.95)

This Compound (33.85)

All Compounds (24.57)

Study Types

Publication Type	This drug (%)	All Drugs (%)
Trials	0 (0.00%)	5.53%
Reviews	0 (0.00%)	6.00%
Case Studies	0 (0.00%)	4.05%
Observational	0 (0.00%)	0.25%
Other	9 (100.00%)	84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Substance	Relationship Strength	Studies	Classes	Roles
4-nitrobenzaldehyde 4-nitrobenzaldehyde: RN given refers to parent cpd. 4-nitrobenzaldehyde : A C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group.	2.21	1	benzaldehydes; C-nitro compound
hydrogen Hydrogen: The first chemical element in the periodic table with atomic symbol H, and atomic number 1. Protium (atomic weight 1) is by far the most common hydrogen isotope. Hydrogen also exists as the stable isotope DEUTERIUM (atomic weight 2) and the radioactive isotope TRITIUM (atomic weight 3). Hydrogen forms into a diatomic molecule at room temperature and appears as a highly flammable colorless and odorless gas.. dihydrogen : An elemental molecule consisting of two hydrogens joined by a single bond.	2.05	1	elemental hydrogen; elemental molecule; gas molecular entity	antioxidant; electron donor; food packaging gas; fuel; human metabolite
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)	1.95	1	monovalent inorganic anion; nitrogen oxoanion; reactive nitrogen species	human metabolite
4-nitrophenol 4-nitrophenol: RN given refers to parent cpd. mononitrophenol : A nitrophenol that is phenol carrying a single nitro substituent at unspecified position.. 4-nitrophenol : A member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group.	2.21	1	4-nitrophenols	human xenobiotic metabolite; mouse metabolite
chloramphenicol Amphenicol: Chloramphenicol and its derivatives.	2.21	1	C-nitro compound; carboxamide; diol; organochlorine compound	antibacterial drug; antimicrobial agent; Escherichia coli metabolite; geroprotector; Mycoplasma genitalium metabolite; protein synthesis inhibitor
dithionitrobenzoic acid Dithionitrobenzoic Acid: A standard reagent for the determination of reactive sulfhydryl groups by absorbance measurements. It is used primarily for the determination of sulfhydryl and disulfide groups in proteins. The color produced is due to the formation of a thio anion, 3-carboxyl-4-nitrothiophenolate.. dithionitrobenzoic acid : An organic disulfide that results from the formal oxidative dimerisation of 2-nitro-5-thiobenzoic acid. An indicator used to quantify the number or concentration of thiol groups.	2.21	1	nitrobenzoic acid; organic disulfide	indicator
nitrobenzene nitrobenzene : A nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline.	2.21	1	nitroarene; nitrobenzenes
1,2-dichloro-4-nitrobenzene [no description available]	2.21	1
4-nitroaniline [no description available]	2.21	1	nitroaniline	bacterial xenobiotic metabolite
2-methylpentane Hexanes: Six-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives. Various polyneuropathies are caused by hexane poisoning.	2.39	2	alkane
2-nitrobenzaldehyde 2-nitrobenzaldehyde: structure given in first source. 2-nitrobenzaldehyde : Benzaldehyde substituted at the ortho-position with a nitro group.	2.21	1	benzaldehydes; C-nitro compound
nsc 520594 [no description available]	2.21	1
palladium Palladium: A chemical element having an atomic weight of 106.4, atomic number of 46, and the symbol Pd. It is a white, ductile metal resembling platinum, and following it in abundance and importance of applications. It is used in dentistry in the form of gold, silver, and copper alloys.. palladium : Chemical element (nickel group element atom) with atomic number 46.	2.05	1	metal allergen; nickel group element atom; platinum group metal atom
nitrous acid Nitrous Acid: Nitrous acid (HNO2). A weak acid that exists only in solution. It can form water-soluble nitrites and stable esters. (From Merck Index, 11th ed)	1.95	1	nitrogen oxoacid
4-nitrobenzyl bromide 4-nitrobenzyl bromide: structure given in first source. 4-nitrobenzyl bromide : A C-nitro compound that consists of nitrobenzene bearing a bromomethyl substituent at the para-position.	2.21	1	benzyl bromides; C-nitro compound	allergen; sensitiser
4-nitrobenzyl alcohol 4-nitrobenzyl alcohol : A member of the class of benzyl alcohols that is benzyl alcohol substituted at the para-position by a nitro group.	2.21	1	benzyl alcohols; C-nitro compound	xenobiotic metabolite
4-nitropyridine [no description available]	2.21	1
4-nitrophenyl butyrate p-nitrophenyl butyrate : A butyrate ester resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of butyric acid.	2.21	1	butyrate ester; C-nitro compound
1-(4-nitrophenyl)piperazine 1-(4-nitrophenyl)piperazine: structure in first source	2.21	1
4,5-dimethoxy-2-nitrobenzaldehyde [no description available]	2.21	1	aromatic ether; C-nitro compound
nitrofurantoin Nitrofurantoin: A urinary anti-infective agent effective against most gram-positive and gram-negative organisms. Although sulfonamides and antibiotics are usually the agents of choice for urinary tract infections, nitrofurantoin is widely used for prophylaxis and long-term suppression.. nitrofurantoin : An imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [(5-nitro-2-furyl)methylene]amino group. An antibiotic that damages bacterial DNA.	2.21	1	imidazolidine-2,4-dione; nitrofuran antibiotic; organonitrogen heterocyclic antibiotic; organooxygen heterocyclic antibiotic	antibacterial drug; antiinfective agent; hepatotoxic agent

Condition	Relationship Strength	Studies
Innate Inflammatory Response [description not available]	2.05	1
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.	2.05	1
Cancer of Stomach [description not available]	1.95	1
Stomach Neoplasms Tumors or cancer of the STOMACH.	1.95	1

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