Mrv0541 02241204102D          

 13 13  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   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
    0.7145   -1.2375    0.0000 Cl  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
    0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0804

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(Cl)=CC=C1OCC(O)=O

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

> <INCHI_KEY>
WHKUVVPPKQRRBV-UHFFFAOYSA-N

> <FORMULA>
C9H9ClO3

> <MOLECULAR_WEIGHT>
200.619

> <EXACT_MASS>
200.024021861

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.21287124224398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.411023924333333

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3635834896688706

> <JCHEM_PKA_STRONGEST_BASIC>
-4.887363022217207

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
48.451800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zelan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0804

> <NAME>
2-Methyl-4-chlorophenoxyacetic acid

> <CAS>
94-74-6

> <SYNONYMS>
((4-chloro-O-Tolyl)oxy)acetic acid; (2-Methyl-4-chlorophenoxy)acetic acid; (4-chloro-2-Methylphenoxy)acetic acid; (4-chloro-O-Cresoxy)acetic acid; (4-chloro-O-Toloxy)acetic acid; 2,4-MCPA; 2-(4-chloro-2-Methylphenoxy)acetic acid; 2-Methyl-4-chlorophenoxyacetate; 2-Methyl-4-chlorophenoxymethylacetic acid; 2-Methyl-4-chlorphenoxyessigsaeure; 4-chloro-2-Methylphenoxyacetic acid; 4-chloro-O-Cresoxyacetic acid; 4-chloro-O-Toloxyacetic acid; 4-chloro-O-Tolyloxyacetic acid; Acetic acid, {[(4-chloro-O-tolyl)oxy]-}; Acme mcpa amine 4; Agrichem MCPA-25, 50; Agricorn 500; Agritox; Agritox 50; Agroxon; Agroxone; Agroxone 50; Albar-m; Anicon kombi; Anicon m; Atlas mcpa; B-selektonon m; Banvel m; BH mcpa; BH MCPA 75; Bordermaster; Brominal m and plus; Campbell's MCPA 25, 50; Caswell No. 557C; Cekherbex; Chafer MCPA 675; Chiptox; chloro-(O-Cresoxy)acetic acid; chloro-(O-Tolyloxy)acetic acid; Chwastox; Chwastox 30; Chwastox extra; Chwastox f; CMP acetate; Cornox-m; Ded-weed; Dicopur-m; Dicotex; Dikotes; Dikotex; Dow MCP amine weed killer; Emcepan; Empal; Farmon MCPA 50; FBC mcpa; FLUID 4; Hedapur M 52; Hedarex m; Hedonal; Hedonal m; Herbicide m; Hormotuho; Hornotuho; Kilsem; Kilsem4k-2m; Krezone; Legumex DB; Leuna m; Leyspray; Linormone; MCP; MCP ester; MCPA; Mcpa; Mcpa ester; Mcpa solution; Mecpa; Mephanac; Metaxon; Methoxone; Methyl chlorophenoxy acetic acid; Methylchlorophenoxyacetic acid; MSS MCPA 50; Netazol; Okultin m; Phenoxylene 50; Phenoxylene plus; Phenoxylene super; Power mcpa; Raphone; Razol dock killer; Rhomenc; Rhomene; Rhonox; Selektonon m; Seppic MMD; Shamrox; Soviet technical herbicide 2M-4C; Star mcpa; Trasan; U 46 M-FLUID; Ustinex; Vacate; Verdone; Vesakontuho mcpa; Weed-rhap; Weedar; Weedar mcpa; Weedar mcpa concentrate; Weedone; Weedone mcpa ester; WLN: QV1OR DG B1; Zelan; [(4-Chloro-O-tolyl)oxy]acetic acid; {[(4-chloro-O-tolyl)oxy]acetic} acid

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

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