Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D53Z83U8DA
EPA CompTox DTXSID80203895

Structure

InChI Key QWQRYWWOQOUPQQ-UHFFFAOYSA-N
Smiles COCOc1c(OC)cc(C=O)cc1
InChI
InChI=1S/C10H12O4/c1-12-7-14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O4
Molecular Weight 196.07
AlogP 1.49
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 44.76
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 5533-00-6
NORMAN SUSDAT
FDA SRS D53Z83U8DA
PubChem 79661
ChemSpider 71962.0