856
  Mrv0541 02231215032D          

 13 13  0  0  1  0            999 V2000
    2.3645   -3.0154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00856

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC(O)COC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2

> <INCHI_KEY>
MXOAEAUPQDYUQM-UHFFFAOYSA-N

> <FORMULA>
C9H11ClO3

> <MOLECULAR_WEIGHT>
202.635

> <EXACT_MASS>
202.039671925

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4013810778793386e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
20.104499702005157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenoxy)propane-1,2-diol

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.0991822726666667

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562425998831761

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.624307810791906

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686164080737774

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
49.58080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00856

> <SECONDARY_ACCESSION_NUMBERS>
APRD00867

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Chlorphenesin

> <SYNONYMS>
3-(4-chlorophenoxy)-1,2-propanediol; 3-(p-chlorophenoxy)-1,2-propanediol; 3-(p-chlorophenoxy)propane-1,2-diol; Chlorphenesin; Chlorphénésine; Chlorphenesinum; Clorfenesina; glycerol α-p-chlorophenyl ether; p-chlorophenyl-α-glyceryl ether

> <PRODUCTS>
(badiful) Antibacterial Wipes; Alcohol Wet Tissue; Anivy; Disinfecting Wipes; Hand Sanitizer Smells Clean; Medi SM 24K Gold Hydrogel Peptide Mask Pack; Mycil Cream; Mycil Cream 1%; Mycil Powder; Mycil Powder 1%; Puricia Sanitizing Wipes ( Blossom); Puricia Sanitizing Wipes (Citrus); Puricia Sanitizing Wipes (Lavender); Puricia Sanitizing Wipes (Mint); Wet Wipes

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