Mrv1652307282022142D          

 14 14  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   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
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4500

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)

> <INCHI_KEY>
XMTQQYYKAHVGBJ-UHFFFAOYSA-N

> <FORMULA>
C9H10Cl2N2O

> <MOLECULAR_WEIGHT>
233.095

> <EXACT_MASS>
232.017018366

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
22.5173359432273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dichlorophenyl)-3,3-dimethylurea

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.5328521336666663

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.179979445831318

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2416487518755823

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
59.00070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dynex

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4500

> <NAME>
Diuron

> <CAS>
330-54-1

> <SYNONYMS>
1,1-Dimethyl-3-(3,4-dichlorophenyl)urea, 1-(3,4-Dichlorophenyl)-3,3-dimethylurea; 1-(3,4-Dichlorophenyl)-3,3-dimethyluree; 3-(3,4-Dichlor-phenyl)-1,1-dimethyl-harnstoff; 3-(3,4-Dichloro-phenyl)-1,1-dimethyl-urea; 3-(3,4-Dichlorophenyl)-1,1-dimethylurea; DCMU; DCMU (3-(3,4-dichlorophenyl)-1,1-dimethylurea); N'-(3,4-dichlorophenyl)-N,N-dimethylurea; N,N,-Dimethyl-n'-(3,4-dichlorophenyl)urea; N-(3,4-Dichlorophenyl)-n',n'-dimethylurea

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Herbicide; Household Toxin; Synthetic Compound

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