Mrv1652305271900022D          

 18 18  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 18  3  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0810

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3

> <INCHI_KEY>
XCSGPAVHZFQHGE-UHFFFAOYSA-N

> <FORMULA>
C14H20ClNO2

> <MOLECULAR_WEIGHT>
269.767

> <EXACT_MASS>
269.118256596

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.022504831603776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.5914716046666673

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.603388443469054

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207215846820319

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
73.9275

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
LAZO

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0810

> <NAME>
Alachlor

> <CAS>
15972-60-8

> <SYNONYMS>
2-Chloro-2',6'-diethyl-N-(methoxymethyl)-acetanilde; 2-Chloro-2',6'-diethyl-N-(methoxymethyl)-Acetanilide; 2-Chloro-2',6'-diethyl-N-(methoxymethyl)acetanilide; 2-Chloro-N-(2,6-diethyl)phenyl-N-methoxymethylacetamide; 2-Chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide; 2-Chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide, 9CI; Alachlor (pesticides mixture); Alachlor technical; Alachlor technical (90% or more); Alachlor-atrazine; Alachlore; Alagan; Alanex; Alanox; Alapaz; Alatox; Alatox 480; Alazine; Alochlor; alpha-Chloro-2',6'-diethyl-N-methoxymethylacetanilide; Bullet; Chimiclor; Lasagrin; Lasso; Lasso micro-tech; LAZO; Metachlor; Methachlor; N-(Methoxymethyl)-2,6-diethylchloroacetanilide; Nitala; Pillarzo; Ralchlor; Satochlor

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Amide; Chloroacetanilide; Food Toxin; Metabolite; Herbicide; Household Toxin; Synthetic Compound

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