Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90592146

Structure

InChI Key SRYGMLVCVMGUTB-UHFFFAOYSA-N
Smiles B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)OC)O
InChI
InChI=1S/C14H19BO5/c1-13(2)14(3,4)20-15(19-13)9-6-7-10(11(16)8-9)12(17)18-5/h6-8,16H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H19B1O5
Molecular Weight 278.13
AlogP 1.48
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 64.99
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 1073371-99-9
NORMAN SUSDAT
PubChem 17998928
ChemSpider 16498225.0