Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JK59C6Z8NT
EPA CompTox DTXSID0041488

Structure

InChI Key LNYYKKTXWBNIOO-UHFFFAOYSA-N
Smiles O=C1OC(=O)c2cccc1c2
InChI
InChI=1S/C8H4O3/c9-7-5-2-1-3-6(4-5)8(10)11-7/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H4O3
Molecular Weight 148.02
AlogP 1.0
Hydrogen Bond Acceptor 3.0
Polar Surface Area 43.37
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 4891-67-2
NORMAN SUSDAT
FDA SRS JK59C6Z8NT