Mrv0541 02241218432D
12 12 0 0 0 0 999 V2000
-1.7748 0.8254 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0318 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0318 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3708 -0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3708 -1.6511 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1146 0.8254 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1146 -0.8254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7748 -0.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3708 0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3708 1.6511 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 8 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01594
> <DATABASE_NAME>
YMDB
> <SMILES>
COC1=C(Cl)C=C(Cl)C(Cl)=C1Cl
> <INCHI_IDENTIFIER>
InChI=1S/C7H4Cl4O/c1-12-7-4(9)2-3(8)5(10)6(7)11/h2H,1H3
> <INCHI_KEY>
ITXDBGLYYSJNPK-UHFFFAOYSA-N
> <FORMULA>
C7H4Cl4O
> <MOLECULAR_WEIGHT>
245.918
> <EXACT_MASS>
243.901625578
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
20.37829399713482
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-methoxybenzene
> <ALOGPS_LOGP>
4.63
> <JCHEM_LOGP>
4.231753255666667
> <ALOGPS_LOGS>
-4.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.938425858404233
> <JCHEM_POLAR_SURFACE_AREA>
9.23
> <JCHEM_REFRACTIVITY>
51.74040000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.41e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,6-tetrachloroanisole
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB01594
> <GENERIC_NAME>
2,3,4,6-Tetrachloroanisole
> <SYNONYMS>
1,2,3,5-Tetrachloro-4-methoxybenzene; 2,4,5,6-Tetrachloroanisole; Anisole, 2,3,4,6-tetrachloro-
$$$$