Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 12GLI7JGB3
EPA CompTox DTXSID5020861

Structure

InChI Key ZBCATMYQYDCTIZ-UHFFFAOYSA-N
Smiles CC1=CC(=C(C=C1)O)O
InChI
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O2
Molecular Weight 124.05
AlogP 1.41
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 40.46
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 452-86-8
NORMAN SUSDAT
FDA SRS 12GLI7JGB3
PubChem 9958
ChemSpider 9564.0