756
  Mrv0541 02231214592D          

 21 22  0  0  0  0            999 V2000
    5.1469    0.1168    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9947    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    2.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7112    1.6673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    1.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041    0.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988    1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684    2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00756

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(CC2=C(O)C(Cl)=CC(Cl)=C2Cl)C(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2

> <INCHI_KEY>
ACGUYXCXAPNIKK-UHFFFAOYSA-N

> <FORMULA>
C13H6Cl6O2

> <MOLECULAR_WEIGHT>
406.904

> <EXACT_MASS>
403.849895678

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.001757689298607

> <JCHEM_AVERAGE_POLARIZABILITY>
34.288897516286355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
7.082177257666666

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.794720213161474

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.153372662291702

> <JCHEM_PKA_STRONGEST_BASIC>
-7.377815156118748

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
88.58579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00756

> <SECONDARY_ACCESSION_NUMBERS>
APRD00722

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Hexachlorophene

> <SYNONYMS>
2,2'-dihydroxy-3,3',5,5',6,6'-hexachlorodiphenylmethane; 2,2'-dihydroxy-3,5,6,3',5',6'-hexachlorodiphenylmethane; 2,2'-methanediylbis(3,4,6-trichlorophenol); 2,2'-methylenebis(3,4,6-trichlorophenol); 2,2',3,3',5,5'-hexachloro-6,6'-dihydroxydiphenylmethane; bis(2-hydroxy-3,5,6-trichlorophenyl)methane; bis(3,5,6-trichloro-2-hydroxyphenyl)methane; hexachlorophène; Hexachlorophene; Hexachlorophenum; Hexaclorofeno

> <PRODUCTS>
Phisohex; Sapoderm

> <INTERNATIONAL_BRANDS>
Acigena; Aknefug; Almederm; Armohex; Dermisan; Dial; Distodin; E-Z scrub; Exofene; Gamophen; Gamophene; Germa-medica; Hexa-Germ; Hexabalm; Hexafen; Hexascrub; Hexide; Nabac; Phiso-scrub; Phisodan; Pre-Op; Pre-Op II; Septi-soft; Septisol; Septofen; Solu-Heks; Soy-Dome; Staphene O; Ster-Zac; Steral; Steraskin; Surgi-Cen; Surgi-Cin; Surofene; Tersaseptic; Turgex

$$$$