CHEBI:16037 - 2-nitropropane

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ChEBI Name 2-nitropropane
ChEBI ID CHEBI:16037
Definition A secondary nitroalkane that is propane in which a hydrogen at position 2 has been replaced by a nitro group. Mainly used as a solvent (b.p. 120°C).
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:44443, CHEBI:1226, CHEBI:11632, CHEBI:19727
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Formula C3H7NO2
Net Charge 0
Average Mass 89.09322
Monoisotopic Mass 89.048
InChI InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3
InChIKey FGLBSLMDCBOPQK-UHFFFAOYSA-N
SMILES CC(C)[N+]([O-])=O
Roles Classification
Chemical Role(s): polar aprotic solvent
A solvent with a comparatively high relative permittivity (or dielectric constant), greater than ca. 15, and a sizable permanent dipole moment, that cannot donate suitably labile hydrogen atoms to form strong hydrogen bonds.
Biological Role(s): hepatotoxic agent
A role played by a chemical compound exihibiting itself through the ability to induce damage to the liver in animals.
carcinogenic agent
A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.
xenobiotic
A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
Application(s): polar aprotic solvent
A solvent with a comparatively high relative permittivity (or dielectric constant), greater than ca. 15, and a sizable permanent dipole moment, that cannot donate suitably labile hydrogen atoms to form strong hydrogen bonds.
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ChEBI Ontology
Outgoing 2-nitropropane (CHEBI:16037) has role carcinogenic agent (CHEBI:50903)
2-nitropropane (CHEBI:16037) has role hepatotoxic agent (CHEBI:50908)
2-nitropropane (CHEBI:16037) has role polar aprotic solvent (CHEBI:48358)
2-nitropropane (CHEBI:16037) has role xenobiotic (CHEBI:35703)
2-nitropropane (CHEBI:16037) is a secondary nitroalkane (CHEBI:139218)
IUPAC Name
2-nitropropane
Synonyms Sources
2-Nitropropane KEGG COMPOUND
dimethylnitromethane NIST Chemistry WebBook
i-C3H7NO2 NIST Chemistry WebBook
isonitropropane NIST Chemistry WebBook
sec-nitropropane NIST Chemistry WebBook
Manual Xrefs Databases
2-Nitropropane Wikipedia
C02116 KEGG COMPOUND
c0555 UM-BBD
CPD-244 MetaCyc
NIS PDBeChem
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Registry Numbers Types Sources
1740684 Reaxys Registry Number Reaxys
79-46-9 CAS Registry Number KEGG COMPOUND
79-46-9 CAS Registry Number NIST Chemistry WebBook
Citations Waiting for Citations Types Sources
1934149 PubMed citation Europe PMC
21860502 PubMed citation Europe PMC
22319232 PubMed citation Europe PMC
25892624 PubMed citation Europe PMC
Last Modified
13 December 2017