Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 04538CM3N8
EPA CompTox DTXSID1063568

Structure

InChI Key KZCSDJKWEYGAIX-UHFFFAOYSA-N
Smiles Cc1c(O)ccc(C(O)=O)c1O
InChI
InChI=1S/C8H8O4/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3,9-10H,1H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O4
Molecular Weight 168.04
AlogP 1.1
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 77.76
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 4707-49-7
NORMAN SUSDAT
FDA SRS 04538CM3N8
PubChem 78436
ChemSpider 70805.0