Compound Summary for: CID 21334931

Molecular Formula: C2H6O2   Molecular Weight: 63.074002   InChIKey: LYCAIKOWRPUZTN-MICDWDOJSA-N
Compound Information
CID 21334931
Create Date: 2007-12-05
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 63.074002 [g/mol]
Molecular FormulaC2H6O2
XLogP3-1.4
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count1
Exact Mass63.043056
MonoIsotopic Mass63.043056
Topological Polar Surface Area40.5
Heavy Atom Count4
Formal Charge0
Complexity8
Isotope Atom Count1
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count2
Feature 3D Donor Count2
Effective Rotor Count1
Conformer Sampling RMSD0.4
CID Conformer Count2
Descriptors
IUPAC Name1-deuterioethane-1,2-diol
InChIInChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2/i1D
InChIKeyLYCAIKOWRPUZTN-MICDWDOJSA-N
Canonical SMILESC(CO)O
Isomeric SMILES[2H]C(CO)O
Old Version Substance Information