1428
  Mrv0541 02231215292D          

 17 18  0  0  0  0            999 V2000
    3.5220   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01428

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxybenzone

> <SYNONYMS>
(2-Hydroxy-4-methoxyphenyl)phenylmethanone; 2-Benzoyl-5-methoxyphenol; 2-Hydroxy-4-methoxybenzophenone; 4-Methoxy-2-hydroxybenzophenone; 4-Methoxy-2-hydroxybenzophenone butyric acid; Oxibenzona [inn-spanish]; Oxybenzonum [inn-latin]

> <CHEMICAL_FORMULA>
C14H12O3

> <MOLECULAR_WEIGHT>
228.2433

> <EXACT_MASS>
228.07864425

> <IUPAC_NAME>
2-benzoyl-5-methoxyphenol

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3

> <INCHI_KEY>
InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
8.07

> <JCHEM_BASIC_PKA>
-4.8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.62

> <ALOGPS_LOGS>
-3.2

> <JCHEM_POLARIZABILITY>
23.96

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
65.08

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

$$$$