Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 37EGG3KXZ3
EPA CompTox DTXSID50184400

Structure

InChI Key JXMQYKBAZRDVTC-UHFFFAOYSA-N
Smiles OCC#CC#CCO
InChI
InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h7-8H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6O2
Molecular Weight 110.04
AlogP -1.02
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 40.46
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 3031-68-3
NORMAN SUSDAT
FDA SRS 37EGG3KXZ3
PubChem 94973
ChemSpider 85694.0