Mrv1718004031815302D          

 19 18  0  0  0  0            999 V2000
    2.8312   -0.0798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -0.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    0.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -0.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388    1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017   -1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -0.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194   -1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11328

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC(CC)CCC(CC(C)C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)

> <INCHI_KEY>
GROJOWHVXQYQGN-UHFFFAOYSA-N

> <FORMULA>
C14H30O4S

> <MOLECULAR_WEIGHT>
294.45

> <EXACT_MASS>
294.18648062

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.52721007955235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(7-ethyl-2-methylundecan-4-yl)oxy]sulfonic acid

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
5.040855316333333

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0539651794539706

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
77.77269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7-ethyl-2-methylundecan-4-yl)oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11328

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tetradecyl hydrogen sulfate (ester)

> <SYNONYMS>
7-Ethyl-2-methyl-4-undecanol sulfate; Tetradecyl hydrogen sulfate

> <PRODUCTS>
(sotradecol) Sodium Tetradecyl Sulfate; Sodium Tetradecyl Sulfate; Sotradecol

> <INTERNATIONAL_BRANDS>
Fibro-vein; Fibro-Vein 3%; Fibrovein; Veinfibro

$$$$