Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2HI6HNR5U1
EPA CompTox DTXSID00231716

Structure

InChI Key LAQYHRQFABOIFD-UHFFFAOYSA-N
Smiles COc1c(O)ccc(O)c1
InChI
InChI=1S/C7H8O3/c1-10-7-4-5(8)2-3-6(7)9/h2-4,8-9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O3
Molecular Weight 140.05
AlogP 1.11
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 49.69
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 824-46-4
NORMAN SUSDAT
FDA SRS 2HI6HNR5U1
PubChem 69988
ChemSpider 63180.0