ChEBI


  5  4  0  0  0  0  0  0  0  0  1 V2000
    6.3203   -7.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721   -7.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6239   -7.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7758   -7.2182    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.6239   -9.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
> <ID>
CHEBI:49514

> <NAME>
2-bromoprop-2-en-1-ol

> <STAR>
3

> <SECONDARY_ID>
CHEBI:49513; CHEBI:30967

> <SYNONYM>
2-BROMO-2-PROPENE-1-OL

> <IUPAC_NAME>
2-bromoprop-2-en-1-ol

> <FORMULA>
C3H5BrO

> <MASS>
136.97520

> <MONOISOTOPIC_MASS>
135.95238

> <CHARGE>
0

> <SMILES>
OCC(Br)=C

> <INCHI>
InChI=1S/C3H5BrO/c1-3(4)2-5/h5H,1-2H2

> <INCHIKEY>
MDFFZNIQPLKQSG-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1736930

> <DRUGBANK_ACCESSION>
DB04320

> <PDBECHEM_ACCESSION>
BRP

$$$$