Mrv1718007031815502D          

 13 12  0  0  0  0            999 V2000
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4 11  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14187

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(=O)CC(C)CCCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3

> <INCHI_KEY>
WPFVBOQKRVRMJB-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
20.68706930869604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3,7-dimethyloctanal

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
1.6443407129999996

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.53076846262631

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.205565935338715

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2544409996339292

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
50.2835

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxycitronellal

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14187

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Hydroxycitronellal

> <SYNONYMS>
3,7-dimethyl-7-hydroxyoctan-1-al; 3,7-Dimethyl-7-hydroxyoctanal; 7-hydroxy-3,7-dimethyloctanal; 7-hydroxycitronellal; Citronellal hydrate; Cyclalia; Cyclosia; Fixol; hydroxy citronellal; Laurine; Lilyl aldehyde; Muguet synthetic; Muguettine principle; Oxydihydrocitronellal; Phixia

> <PRODUCTS>
T.R.U.E. Test Thin-Layer Rapid Use Patch Test

$$$$