Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30422852

Structure

InChI Key LZPWAYBEOJRFAX-UHFFFAOYSA-N
Smiles CC1(C)O[B]OC1(C)C
InChI
InChI=1S/C6H12BO2/c1-5(2)6(3,4)9-7-8-5/h1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12B1O2
Molecular Weight 127.09
AlogP 1.12
Hydrogen Bond Acceptor 2.0
Polar Surface Area 18.46
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 25015-63-8
NORMAN SUSDAT
PubChem 6364989
ChemSpider 4895844.0