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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:58:33 UTC
Update Date2022-03-07 03:17:44 UTC
HMDB IDHMDB0060384
Secondary Accession Numbers
  • HMDB60384
Metabolite Identification
Common Name4-Acetamido-2-amino-6-nitrotoluene
Description4-Acetamido-2-amino-6-nitrotoluene belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. 4-Acetamido-2-amino-6-nitrotoluene is a moderately basic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
4-Acetylamino-2-amino-6-nitrotolueneChEBI
Chemical FormulaC9H11N3O3
Average Molecular Weight209.2019
Monoisotopic Molecular Weight209.080041233
IUPAC NameN-(3-amino-4-methyl-5-nitrophenyl)ethanimidic acid
Traditional NameN-(3-amino-4-methyl-5-nitrophenyl)ethanimidic acid
CAS Registry NumberNot Available
SMILES
CC(O)=NC1=CC(N)=C(C)C(=C1)N(=O)=O
InChI Identifier
InChI=1S/C9H11N3O3/c1-5-8(10)3-7(11-6(2)13)4-9(5)12(14)15/h3-4H,10H2,1-2H3,(H,11,13)
InChI KeyVVBFFAYCAFLAAG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAcetanilides
Alternative Parents
Substituents
  • Acetanilide
  • Nitrobenzene
  • N-acetylarylamine
  • Nitrotoluene
  • Nitroaromatic compound
  • N-arylamide
  • Aniline or substituted anilines
  • Aminotoluene
  • Toluene
  • Acetamide
  • Amino acid or derivatives
  • Carboxamide group
  • C-nitro compound
  • Secondary carboxylic acid amide
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Carboxylic acid derivative
  • Organic oxoazanium
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Primary amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Organic zwitterion
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC16420
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9543177
PDB IDNot Available
ChEBI ID20302
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

General function:
Involved in acetyltransferase activity
Specific function:
Participates in the detoxification of a plethora of hydrazine and arylamine drugs. Catalyzes the N- or O-acetylation of various arylamine and heterocyclic amine substrates and is able to bioactivate several known carcinogens.
Gene Name:
NAT1
Uniprot ID:
P18440
Molecular weight:
33898.445
Reactions
2,4-Diamino-6-nitrotoluene + Acetyl-CoA → 4-Acetamido-2-amino-6-nitrotoluene + Coenzyme Adetails
General function:
Involved in acetyltransferase activity
Specific function:
Participates in the detoxification of a plethora of hydrazine and arylamine drugs. Catalyzes the N- or O-acetylation of various arylamine and heterocyclic amine substrates and is able to bioactivate several known carcinogens.
Gene Name:
NAT2
Uniprot ID:
P11245
Molecular weight:
33570.245
Reactions
2,4-Diamino-6-nitrotoluene + Acetyl-CoA → 4-Acetamido-2-amino-6-nitrotoluene + Coenzyme Adetails