Marvin  05300814242D          

 13 13  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
    0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
 12  3  1  0  0  0  0
  4  1  1  0  0  0  0
  3  4  2  0  0  0  0
  5  2  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <ID>
CHEBI:50099

> <NAME>
(4-chloro-2-methylphenoxy)acetic acid

> <DEFINITION>
A chlorophenoxyacetic acid that is (4-chlorophenoxy)acetic acid substituted by a methyl group at position 2.

> <STAR>
3

> <SYNONYM>
MCPA; MCP; [(4-Chloro-o-tolyl)oxy]acetic acid; 2-Methyl-4-chlorphenoxyessigsaeure; 2-Methyl-4-chlorophenoxyacetic acid; 2,4-MCPA; (2-Methyl-4-chlorophenoxy)acetic acid; ((4-chloro-o-tolyl)oxy)acetic acid

> <IUPAC_NAME>
(4-chloro-2-methylphenoxy)acetic acid

> <BRAND_NAME>
Agroxone

> <FORMULA>
C9H9ClO3

> <MASS>
200.61866

> <MONOISOTOPIC_MASS>
200.02402

> <CHARGE>
0

> <SMILES>
Cc1cc(Cl)ccc1OCC(O)=O

> <INCHI>
InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

> <INCHIKEY>
WHKUVVPPKQRRBV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2051752

> <CAS_REGISTRY_NUMBER>
94-74-6

> <REAXYS_REGISTRY_NUMBER>
2051752

> <CHEMIDPLUS>
94-74-6

> <KEGG_COMPOUND_ACCESSION>
C18528

> <NIST_CHEMISTRY_WEBBOOK>
94-74-6

> <PESTICIDES_ACCESSION>
mcpa

> <WIKIPEDIA_ACCESSION>
MCPA

> <PUBMED_CITATION>
15669026

$$$$