Mrv1572004191603212D
12 11 0 0 0 0 999 V2000
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 2.1434 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 1.0164 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 1.8414 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0 0 0 0
5 2 1 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
8 3 1 0 0 0 0
9 3 1 0 0 0 0
10 1 2 0 0 0 0
11 1 1 0 0 0 0
11 2 1 0 0 0 0
12 1 1 0 0 0 0
12 3 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0259266
> <DATABASE_NAME>
hmdb
> <SMILES>
ClC(Cl)(Cl)OC(=O)OC(Cl)(Cl)Cl
> <INCHI_IDENTIFIER>
InChI=1S/C3Cl6O3/c4-2(5,6)11-1(10)12-3(7,8)9
> <INCHI_KEY>
UCPYLLCMEDAXFR-UHFFFAOYSA-N
> <FORMULA>
C3Cl6O3
> <MOLECULAR_WEIGHT>
296.73
> <EXACT_MASS>
293.7978601
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
20.429254101709056
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
ditrichloromethyl carbonate
> <ALOGPS_LOGP>
3.70
> <JCHEM_LOGP>
5.444940667666666
> <ALOGPS_LOGS>
-4.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-5.817843332297435
> <JCHEM_POLAR_SURFACE_AREA>
35.53
> <JCHEM_REFRACTIVITY>
12.250599999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.54e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
triphosgene
> <JCHEM_VEBER_RULE>
1
$$$$