4-methyl-5-nitrocatechol (PAMDB100011)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB100011
Identification
Name: 4-methyl-5-nitrocatechol
Description:A nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 4 and 5.
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 4-methyl-5-nitrocatechol
  • 4M5NC
Chemical Formula: C7H7NO4
Average Molecular Weight: 169.1348
Monoisotopic Molecular Weight: 169.038
InChI Key: WLLRAKCRHPMKNA-UHFFFAOYSA-N
InChI:InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3
CAS number: Not Available
IUPAC Name:4-methyl-5-nitrobenzene-1,2-diol
Traditional IUPAC Name: Not Available
SMILES:Cc1cc(O)c(O)cc1[N+]([O-])=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
Kingdom Organic compounds
Super ClassBenzenoids
Class Phenols
Sub ClassNitrophenols
Direct Parent Nitrophenols
Alternative Parents
Substituents
  • Nitrophenol
  • Nitrobenzene
  • Nitrotoluene
  • Nitroaromatic compound
  • Catechol
  • M-cresol
  • P-cresol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Monocyclic benzene moiety
  • C-nitro compound
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Organic oxoazanium
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors
  • catechols, nitrotoluene (CHEBI:81666)
  • a catechol, a nitroaromatic compound (CPD-9134)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass169.1345ChemAxon
logP1.8376ChemAxon
H-bond acceptors5ChemAxon
H-bond donors2ChemAxon
Rotatable bonds1ChemAxon
PSA86.2800ChemAxon
RO5 violations0ChemAxon
RO3 violations2ChemAxon
Refractivity44.2760ChemAxon
Atoms19ChemAxon
Rings1ChemAxon
Heavy atoms12ChemAxon
Hydrogen atoms7ChemAxon
Heteroatoms5ChemAxon
N/O atoms5ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers0ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers0ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    • Rodríguez MC, Monti MR, Argaraña CE, Rivas GA. Enzymatic biosensor for the electrochemical detection of 2,4-dinitrotoluene biodegradation derivatives. Talanta. 2006 Feb 28;68(5):1671-6. doi: 10.1016/j.talanta.2005.08.032. Pubmed: 18970513
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    KEGG COMPOUNDC18315