BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

1,2-Propanediol

Graphical representations:

1,2-Propanediol image

Molecular Formula: C3 H8 O2

Natural Isotopic Abundance Mass: 76.09442

Mono-Isotopic Molecular Masses:

  • C12N14: 76.052429501
  • C13N14: 79.0624940144
  • C12N15: 76.052429501
  • C13N15: 79.0624940144

InCHi String: InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

canonical and isomeric SMILES: CC(CO)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
propane-1,2-diol

PubChem Substance (SID):   85165105   10527944   10522570
PubChem Compound (CID):   1030
KEGG: Compound ID   D00078
CAS Registry IDs:   4254-16-4   57-55-6   63625-56-9   58858-91-6   190913-75-8   4254-15-3
PDB Chemical Component   PGO   PGQ   PGR
Miscellaneous Databases and IDs:   CCRIS 5929   DiscoveryGate 1030   DTP/NCI 69860   Caswell No. 713   EPA Pesticide Chemical Code 068603   LeadScope LS-1391   BIND 1273   HSDB 174   NIST Chemistry WebBook 3065598978   NIAID 017550   ChemDB 4950435   ChemIDplus 004254153   NIST 3065598978   ChEBI CHEBI:16997   EPA DSSTox 1206   EINECS 200-338-0   Beilstein Handbook Reference 3-01-00-02142

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.