CHEBI:51397 - 1,3-dinitrobenzene

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1,3-dinitrobenzene
ChEBI ID CHEBI:51397
Definition A dinitrobenzene that is benzene disubstituted at positions 1 and 3 with nitro groups.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:44536
Supplier Information ChemicalBook:CB9854770, eMolecules:506593, ZINC000001683353
Download Molfile XML SDF
more structures >>
Formula C6H4N2O4
Net Charge 0
Average Mass 168.10700
Monoisotopic Mass 168.01711
InChI InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H
InChIKey WDCYWAQPCXBPJA-UHFFFAOYSA-N
SMILES [O-][N+](=O)c1cccc(c1)[N+]([O-])=O
Roles Classification
Biological Role(s): neurotoxin
A poison that interferes with the functions of the nervous system.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 1,3-dinitrobenzene (CHEBI:51397) has role neurotoxin (CHEBI:50910)
1,3-dinitrobenzene (CHEBI:51397) is a dinitrobenzene (CHEBI:51396)
IUPAC Name
1,3-dinitrobenzene
Synonyms Sources
1,3-dinitrobenzene UniProt
1,3-Dinitrobenzol ChemIDplus
2,4-Dinitrobenzene ChemIDplus
DINITROPHENYLENE PDBeChem
m-Dinitrobenzene ChemIDplus
m-DNB ChemIDplus
meta-Dinitrobenzene ChemIDplus
Manual Xrefs Databases
13-DINITROBENZENE MetaCyc
1637 PPDB
NIN PDBeChem
View more database links
Registry Numbers Types Sources
1105654 Reaxys Registry Number Reaxys
99-65-0 CAS Registry Number ChemIDplus
Citations
Miller RT (2002)
Dinitrobenzene-mediated production of peroxynitrite by neuronal nitric oxide synthase.
Chemical research in toxicology 15, 927-934 [PubMed:12119003]
[show Abstract]
Hu HL, Bennett N, Lamb JH, Ghersi-Egea JF, Schlosshauer B, Ray DE (1997)
Capacity of rat brain to metabolize m-dinitrobenzene: an in vitro study.
Neurotoxicology 18, 363-370 [PubMed:9291486]
[show Abstract]
Romero IA, Lister T, Richards HK, Seville MP, Wylie SP, Ray DE (1995)
Early metabolic changes during m-Dinitrobenzene neurotoxicity and the possible role of oxidative stress.
Free radical biology & medicine 18, 311-319 [PubMed:7744316]
[show Abstract]
Last Modified
20 September 2018