Marvin  07110715442D          

 12 12  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  3  5  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <ID>
CHEBI:1808

> <NAME>
(4-chlorophenoxy)acetic acid

> <DEFINITION>
A chlorophenoxyacetic acid that is phenoxyacetic acid carrying a chloro substituent at position 4.

> <STAR>
3

> <SYNONYM>
para-chlorophenoxyacetic acid; 4-CPA; 4-CPA; 4-Chlorphenoxyessigsaeure; 4-chlorophenoxyacetic acid; 4-Chlorophenoxyacetate; (p-chlorophenoxy)acetic acid

> <IUPAC_NAME>
(4-chlorophenoxy)acetic acid

> <FORMULA>
C8H7ClO3

> <MASS>
186.59208

> <MONOISOTOPIC_MASS>
186.00837

> <CHARGE>
0

> <SMILES>
OC(=O)COc1ccc(Cl)cc1

> <INCHI>
InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

> <INCHIKEY>
SODPIMGUZLOIPE-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1211804

> <CAS_REGISTRY_NUMBER>
122-88-3

> <GMELIN_REGISTRY_NUMBER>
397082

> <REAXYS_REGISTRY_NUMBER>
1211804

> <CHEMIDPLUS>
122-88-3

> <KEGG_COMPOUND_ACCESSION>
C07088

> <NIST_CHEMISTRY_WEBBOOK>
122-88-3

> <WIKIPEDIA_ACCESSION>
4-Chlorophenoxyacetic_acid

> <PUBMED_CITATION>
11523589; 17215075

$$$$