Mrv1652307282022222D
20 20 0 0 0 0 999 V2000
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 2.5855 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
0.0000 0.0000 0.0000 C 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
0.7145 1.2375 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
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 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 Cl 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
2.1434 -0.4125 0.0000 Cl 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
0.6039 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 3 2 0 0 0 0
7 4 2 0 0 0 0
7 6 1 0 0 0 0
8 3 1 0 0 0 0
9 4 1 0 0 0 0
9 8 2 0 0 0 0
10 5 2 0 0 0 0
10 6 1 0 0 0 0
11 5 1 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
14 9 1 0 0 0 0
16 1 1 0 0 0 0
17 2 1 0 0 0 0
18 10 1 0 0 0 0
19 15 2 0 0 0 0
19 16 1 0 0 0 0
19 17 1 0 0 0 0
19 18 1 0 0 0 0
20 5 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006251
> <DATABASE_NAME>
CDB
> <SMILES>
[H]\C(Cl)=C(\OP(=O)(OC)OC)C1=CC(Cl)=C(Cl)C=C1Cl
> <INCHI_IDENTIFIER>
InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-
> <INCHI_KEY>
UBCKGWBNUIFUST-YHYXMXQVSA-N
> <FORMULA>
C10H9Cl4O4P
> <MOLECULAR_WEIGHT>
365.95
> <EXACT_MASS>
363.8992566
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
29.847190778297488
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl phosphate
> <ALOGPS_LOGP>
3.93
> <JCHEM_LOGP>
4.187788840666666
> <ALOGPS_LOGS>
-4.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-9.160018390535942
> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005
> <JCHEM_REFRACTIVITY>
76.6901
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.70e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
rabon
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006251
> <GENERIC_NAME>
Tetrachlorvinphos
$$$$