Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F6X4M23SEJ
EPA CompTox DTXSID30289886

Structure

InChI Key LKLNTTMWFRNYLE-UHFFFAOYSA-N
Smiles O=C1CCC2=CC3=C(OCO3)C=C12
InChI
InChI=1S/C10H8O3/c11-8-2-1-6-3-9-10(4-7(6)8)13-5-12-9/h3-4H,1-2,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8O3
Molecular Weight 176.05
AlogP 1.54
Hydrogen Bond Acceptor 3.0
Polar Surface Area 35.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 6412-87-9
NORMAN SUSDAT
FDA SRS F6X4M23SEJ