Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6N2H1LOP9K
EPA CompTox DTXSID1066869

Structure

InChI Key SUHLUMKZPUMAFP-UHFFFAOYSA-N
Smiles COC(=O)c1c(O)c(C)ccc1
InChI
InChI=1S/C9H10O3/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5,10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O3
Molecular Weight 166.06
AlogP 1.49
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 46.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 23287-26-5
NORMAN SUSDAT
FDA SRS 6N2H1LOP9K
PubChem 31835
ChemSpider 29521.0