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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-09 16:12:18 UTC
Update Date2019-07-23 07:15:34 UTC
HMDB IDHMDB0061009
Secondary Accession Numbers
  • HMDB61009
Metabolite Identification
Common Name4-amino-MX
Description4-amino-MX (AMX) is a metabolite of musk xylene. Musk xylene was the most widely used of the 'nitro-musks', a type of synthetic musk fragrance, which mimic natural musk. It has been used as a perfume fixative in a wide variety of consumer products, and is still used in some cosmetics and fragrances. Use of musk xylene has declined sharply since the mid-1980s due to safety and environmental concerns. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC12H17N3O4
Average Molecular Weight267.2811
Monoisotopic Molecular Weight267.121906047
IUPAC Name4-tert-butyl-2,6-dimethyl-3,5-dinitroaniline
Traditional Name4-tert-butyl-2,6-dimethyl-3,5-dinitroaniline
CAS Registry NumberNot Available
SMILES
CC1=C(N)C(C)=C(C(=C1N(=O)=O)C(C)(C)C)N(=O)=O
InChI Identifier
InChI=1S/C12H17N3O4/c1-6-9(13)7(2)11(15(18)19)8(12(3,4)5)10(6)14(16)17/h13H2,1-5H3
InChI KeyPWFQZSWKBRPKJI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentDinitroanilines
Alternative Parents
Substituents
  • Dinitroaniline
  • Nitrobenzene
  • Phenylpropane
  • Nitrotoluene
  • Nitroaromatic compound
  • M-xylene
  • Xylene
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic zwitterion
  • Primary amine
  • Organopnictogen compound
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound184815
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available