Mrv1652307282022262D          

 13 12  0  0  0  0            999 V2000
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.2704    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.9684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0235

> <DATABASE_NAME>
t3db

> <SMILES>
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br

> <INCHI_IDENTIFIER>
InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3

> <INCHI_KEY>
BUYMVQAILCEWRR-UHFFFAOYSA-N

> <FORMULA>
C4H7Br2Cl2O4P

> <MOLECULAR_WEIGHT>
380.784

> <EXACT_MASS>
377.782575932

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
23.49995080970249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dibromo-2,2-dichloroethyl dimethyl phosphate

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.6517798329999995

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.080547143675341

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
58.245900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naled

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0235

> <NAME>
(±)-Naled

> <CAS>
300-76-5

> <SYNONYMS>
(±)-naled; 1,2-Dibromo-2,2-Dichloroethyl dimethyl phosphate; 1,2-Dibromo-2,2-dichloroethyl dimethyl phosphatic acid; Alvora; Arthodibrom; Bromchlophos; Bromex; Bromex 50; BRP; Dibrom; Dibromfos; Dimethyl 1,2-dibromo-2,2-dichloroethyl phosphate; dimethyl-1,2-dibromo-2,2-dichloroethyl phosphate; Flibol ex; Fosbrom; Hibrom; Naled; Nikabrom; O,O-dimethyl O-2,2-dichloro-1,2-dibromoethyl phosphate; O,O-Dimethyl-O-(1,2-dibromo-2,2-dichloroethyl)phosphate; O-(1,2-Dibromo-2,2-dichloroethyl)-O,O-dimethyl phosphate; o-Dibrom 8E; Ortho Dibrom 8E; Ortho-dibrom; Orthodibromo; Phosphoric acid, 1,2-dibromo-2,2-dichloroethyl dimethyl ester

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organophosphate; Organobromide; Ester; Bromide Compound; Food Toxin; Metabolite; Synthetic Compound

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