Marvin  05140620192D          

  4  3  0  0  0  0            999 V2000
    1.0717    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <ID>
CHEBI:28200

> <NAME>
2-chloroethanol

> <DEFINITION>
A chloroethanol carrying a chloro substituent at position 2.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:19507; CHEBI:1044

> <SYNONYM>
Glycol chlorohydrin; Ethylene chlorohydrin; beta-chloroethyl alcohol; beta-chloroethanol; 2-chloroethyl alcohol; 2-chloroethanol; 2-Chloroethanol

> <IUPAC_NAME>
2-chloroethanol

> <FORMULA>
C2H5ClO

> <MASS>
80.51320

> <MONOISOTOPIC_MASS>
80.00289

> <CHARGE>
0

> <SMILES>
OCCCl

> <INCHI>
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2

> <INCHIKEY>
SZIFAVKTNFCBPC-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
878139

> <CAS_REGISTRY_NUMBER>
107-07-3

> <GMELIN_REGISTRY_NUMBER>
25389

> <REAXYS_REGISTRY_NUMBER>
878139

> <CHEMIDPLUS>
107-07-3

> <KEGG_COMPOUND_ACCESSION>
C06753

> <NIST_CHEMISTRY_WEBBOOK>
107-07-3

> <WIKIPEDIA_ACCESSION>
2-Chloroethanol

> <PUBMED_CITATION>
20056735; 21266185; 767010; 7766127; 8462123

$$$$