Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TH7ZC8J7OE
EPA CompTox DTXSID60963960

Structure

InChI Key RROPNRTUMVVUED-UHFFFAOYSA-N
Smiles O=C1C(O)=CC(=O)c2c(O)cc(O)cc21
InChI
InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H6O5
Molecular Weight 206.02
AlogP 0.92
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Polar Surface Area 94.83
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 479-05-0
NORMAN SUSDAT
FDA SRS TH7ZC8J7OE