Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70370207

Structure

InChI Key MDNDJMCSXOXBFZ-UHFFFAOYSA-N
Smiles CC1(C)COB(OC1)B1OCC(C)(C)CO1
InChI
InChI=1S/C10H20B2O4/c1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12/h5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20B2O4
Molecular Weight 226.15
AlogP 1.19
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 36.92
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 201733-56-4
NORMAN SUSDAT
PubChem 2734316
ChemSpider 2016068.0