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> Main
CHEBI:33098 - 2-nitrotoluene
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ChEBI Ontology
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ChEBI Name
2-nitrotoluene
ChEBI ID
CHEBI:33098
Definition
A mononitrotoluene that is toluene carrying a nitro substituent at position 2.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C7H7NO2
Net Charge
0
Average Mass
137.13600
Monoisotopic Mass
137.04768
InChI
InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
InChIKey
PLAZTCDQAHEYBI-UHFFFAOYSA-N
SMILES
Cc1ccccc1[N+]([O-])=O
Roles Classification
Chemical Role
(s):
environmental contaminant
Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Role
(s):
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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
2-nitrotoluene (
CHEBI:33098
)
has role
carcinogenic agent (
CHEBI:50903
)
2-nitrotoluene (
CHEBI:33098
)
has role
environmental contaminant (
CHEBI:78298
)
2-nitrotoluene (
CHEBI:33098
)
is a
mononitrotoluene (
CHEBI:63171
)
IUPAC Name
1-methyl-2-nitrobenzene
Synonyms
Sources
2-methyl-1-nitrobenzene
ChemIDplus
2-nitrotoluene
UniProt
2-Nitrotoluol
ChemIDplus
o
-methylnitrobenzene
ChemIDplus
o
-nitrotoluene
ChemIDplus
o
-Nitrotoluol
ChEBI
ONT
NIST Chemistry WebBook
ortho
-Nitrotoluol
ChemIDplus
Manual Xrefs
Databases
2-Nitrotoluene
Wikipedia
2-NITROTOLUENE
MetaCyc
C19597
KEGG COMPOUND
View more database links
Registry Numbers
Types
Sources
1907580
Reaxys Registry Number
Reaxys
88-72-2
CAS Registry Number
ChemIDplus
88-72-2
CAS Registry Number
NIST Chemistry WebBook
Citations
Types
Sources
20582618
PubMed citation
Europe PMC
21432561
PubMed citation
Europe PMC
23153775
PubMed citation
Europe PMC
7944378
PubMed citation
Europe PMC
Last Modified
20 September 2018