Mrv0541 02241204062D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0806

> <DATABASE_NAME>
t3db

> <SMILES>
CC(OC1=CC=C(Cl)C=C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)

> <INCHI_KEY>
WNTGYJSOUMFZEP-UHFFFAOYSA-N

> <FORMULA>
C10H11ClO3

> <MOLECULAR_WEIGHT>
214.646

> <EXACT_MASS>
214.039671925

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.78006669805961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chloro-2-methylphenoxy)propanoic acid

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.9797881666666663

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.465225835748273

> <JCHEM_PKA_STRONGEST_BASIC>
-4.901555789130794

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
52.94570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mecoprop

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0806

> <NAME>
Methylchlorophenoxypropionic acid

> <CAS>
93-65-2

> <SYNONYMS>
(+ )-a-(4-chloro-2-Methylphenoxy) propionic acid; (+)-.alpha.-(4-chloro-2-methylphenoxy) propionic acid; (+)-a-(4-chloro-2-Methylphenoxy) propionic acid; (+)-alpha-(4-chloro-2-Methylphenoxy) propionic acid; (+-)-2-((4-chloro-O-Tolyl)oxy)propionic acid; (4-chloro-2-Methylphenoxy)propionic acid; 2-(2'-Methyl-4'-chlorophenoxy)propionic acid; 2-(2-Methyl-4-chlorophenoxy)propionic acid; 2-(4-Chloor-2-methyl-fenoxy)-propionzuur; 2-(4-Chlor-2-methyl-phenoxy)-propionsaeure; 2-(4-chloro-2-Methylphenoxy)propanoic acid; 2-(4-chloro-2-Methylphenoxy)propionic acid; 2-(4-chloro-2-Tolyloxy)propionic acid; 2-(4-chloro-O-Tolyl)oxylpropionic acid; 2-(4-chloro-O-Tolyloxy)propionic acid; 2-(4-Chlorophenoxy-2-methyl)propionic acid; 2-(P-chloro-O-Tolyloxy)propionic acid; 2-MCPP; 2-Methyl-4-chlorophenoxy-.alpha.-propionic acid; 2-Methyl-4-chlorophenoxy-a-propionic acid; 4-chloro-2-Methylphenoxy-.alpha.-propionic acid; 4-chloro-2-Methylphenoxy-a-propionic acid; 4-chloro-2-Methylphenoxy-alpha-propionic acid; a-(2-Methyl-4-chlorophenoxy)propionic acid; a-(4-chloro-2-Methylphenoxy)propionic acid; alpha-(2-Methyl-4-chlorophenoxy)propionic acid; Alpha.-(2-methyl-4-chlorophenoxy)propionic acid; Anicon b; Anicon p; Astix; BH mecoprop; Caswell No. 559; Celatox CMPP; Chipco turf herbicide MCPP; CMPP; Compitox; Duplosan CMPP; Duplosan new system CMPP; FBC CMPP; Hedonal; Hedonal MCPP; Iso-cornox; Isocarnox; Kilprop; Liranox; MCPP; MCPP 2,4-D; MCPP-D-4; MCPP-K-4; Mechlorprop; Mecomec; Mecopar; Mecopeop; Mecoper; Mecopex; Mecoprop; Mecoprop-p; Mecoturf; Mecprop; Mepro; Methoxone; Methylchlorophenoxypropionate; Morogal; Mwcoprop; N.b. mecoprop; O-(4-chloro-2-Methylphenyl)lactic acid; Propionic acid, 2-(4-chloro-2-methylphenoxy); Propionic acid, {2-[(4-chloro-O-tolyl)oxy]-}; Proponex-plus; Rankotex; Runcatex

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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