Mrv0541 02241204312D          

 15 15  0  0  0  0            999 V2000
   -0.7145   -2.0625    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
   -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
   -2.1434    0.4125    0.0000 Cl  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
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    2.1434   -1.2375    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    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  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0805

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(Cl)=CC=C1OCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)

> <INCHI_KEY>
LLWADFLAOKUBDR-UHFFFAOYSA-N

> <FORMULA>
C11H13ClO3

> <MOLECULAR_WEIGHT>
228.672

> <EXACT_MASS>
228.055321989

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.396356187364226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.936697865666667

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.061584320631802

> <JCHEM_PKA_STRONGEST_BASIC>
-4.838116687030869

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
57.90620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MCPB

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0805

> <NAME>
4-(4-Chloro-2-methylphenoxy)butanoic acid

> <CAS>
94-81-5

> <SYNONYMS>
(2-Methyl-4-chlorophenoxy)butyric acid; (4-chloro-2-Methylphenoxy)butyric acid; (4-Chloro-o-tolyl)oxy]butyric acid; (4-chloro-O-Tolyloxy)butyric acid; 2,4-MCPB; 2-Methyl-4-chlorophenoxy gamma-butyric acid; 2-Methyl-4-chlorophenoxybutyric acid; 2M 4KhM; 4-((4-chloro-O-Tolyl)oxy)butyric acid; 4-(2-Methyl-4-chlorophenoxy)butyric acid; 4-(4-Chloro-2-methylphenoxy)butanoate; 4-(4-chloro-2-Methylphenoxy)butanoate; 4-(4-chloro-2-Methylphenoxy)butanoic acid; 4-(4-Chloro-2-methylphenoxy)butyric acid; 4-(4-Chloro-o-tolyloxy)butyric acid; 4-(MCB); 4-[(4-Chloro-o-tolyl)oxy]butyric acid; 4MCPB; Belmac straight; Bexane; Bexone; Can-trol; Caswell No. 558; Fisons 18-15, MCPB; gamma-(2-Methyl-4-chlorophenoxy)butyric acid; gamma-(4-chloro-2-Methylphenoxy)butyric acid; gamma-MCPB; Gamma-MCPB; Gamma.-(2-methyl-4-chlorophenoxy)butyric acid; Gamma.-(4-chloro-2-methylphenoxy)butyric acid; gamma.-MCPB; Legumex; MCP-butyric; MCPB; PDQ; Thistrol; Thitrol; Trifolex; Tritrol; Tropotox; Trotox; U46 MCPB; {4-[(4-chloro-O-tolyl)oxy]butyric} acid

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

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