BMRB

Biological Magnetic Resonance Data Bank


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

Graphical representations:

epichlorohydrin image

View large 3D structure

Molecular Formula: C3 H5 O Cl

Natural Isotopic Abundance Mass: 92.5242

Mono-Isotopic Molecular Masses:

  • C12N14: 92.0028924926
  • C13N14: 95.012957006
  • C12N15: 92.0028924926
  • C13N15: 95.012957006

InChI String: InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1

canonical and isomeric SMILES: C1C(O1)CCl

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2-(chloromethyl)oxirane

PubChem Substance (SID):   111677854   72707   17395449
PubChem Compound (CID):   7835
KEGG: Compound ID   C14449
CAS Registry IDs:   106-89-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 02578_FLUKA   EPA DSSTox 31281   ChEBI CHEBI:37144   DTP/NCI 6747   MMCD cq_10287   MDL MFCD00005132

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773