Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 22:02:06 UTC
Update Date2022-08-31 21:44:23 UTC
MiMeDB IDMMDBc0032845
Metabolite Identification
Common Name4-methyl-5-nitrocatechol
DescriptionA nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 4 and 5.
Structure
Synonyms
ValueSource
4m5ncChEBI
Chemical FormulaC7H7NO4
Average Molecular Weight169.136
Monoisotopic Molecular Weight169.037507709
IUPAC Name4-methyl-5-nitrobenzene-1,2-diol
Traditional Name4-methyl-5-nitrobenzene-1,2-diol
CAS Registry NumberNot Available
SMILES
CC1=CC(O)=C(O)C=C1N(=O)=O
InChI Identifier
InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3
InChI KeyWLLRAKCRHPMKNA-UHFFFAOYSA-N