945
  Mrv0541 02231215072D          

 13 13  0  0  0  0            999 V2000
    3.0791   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00945

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acetylsalicylic acid

> <SYNONYMS>
2-Acetoxybenzenecarboxylic acid; 2-Acetoxybenzoic acid; 2-Carboxyphenyl acetate; A.S.A.; Acetilsalicilico; Acetilum acidulatum; Acetosalic acid; Acetoxybenzoic acid; Acetylsalicylate; Acetylsalicylsaure (GERMAN); Acetysalicylic acid; Acide acetylsalicylique (FRENCH); Acido acetilsalicilico; Acido O-acetil-benzoico; Acidum acetylsalicylicum; ASA; Kyselina 2-acetoxybenzoova; Kyselina acetylsalicylova; O-accetylsalicylic acid; o-Acetoxybenzoic acid; O-Acetylsalicylic acid; o-Carboxyphenyl acetate; Salicylic acid acetate; Salicylic acid, acetate

> <BRANDS>
8-hour Bayer; A.S.A. Empirin; Acenterine; Acesal; Acetal; Aceticyl; Acetisal; Acetol; Acetonyl; Acetophen; Acetosal; Acetosalin; Acetylin; Acetylsal; Acimetten; Acisal; Acylpyrin; Adiro; Asagran; Asatard; Ascoden-30; Aspalon; Aspec; Aspergum; Aspirdrops; Aspirin; Aspirine; Aspro; Asteric; Bayer Extra Strength Aspirin For Migraine Pain; Benaspir; Bi-prin; Bialpirina; Bialpirinia; Bufferin; Cemirit; Claradin; Clariprin; Colfarit; Contrheuma retard; Coricidin; Crystar; Decaten; Delgesic; Dolean pH 8; Duramax; Easprin; ECM; Ecolen; Ecotrin; Empirin; Endydol; Entericin; Enterophen; Enterosarein; Enterosarine; Entrophen; Extren; Globentyl; Globoid; Helicon; Idragin; Levius; Measurin; Micristin; Neuronika; Novid; Nu-seals; Nu-seals aspirin; Persistin; Pharmacin; Pirseal; Polopiryna; Premaspin; Rheumintabletten; Rhodine; Rhonal; Salacetin; Salcetogen; Saletin; Solfrin; Solprin; Solprin acid; Solpyron; Spira-Dine; St. Joseph; St. Joseph Aspirin for Adults; Supac; Tasprin; Temperal; Triple-sal; Xaxa; Yasta

> <CHEMICAL_FORMULA>
C9H8O4

> <MOLECULAR_WEIGHT>
180.1574

> <EXACT_MASS>
180.042258744

> <IUPAC_NAME>
2-(acetyloxy)benzoic acid

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

> <INCHI_KEY>
InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-N

> <SMILES>
CC(=O)OC1=CC=CC=C1C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.24

> <ALOGPS_LOGS>
-2.1

> <JCHEM_POLARIZABILITY>
17.1

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
44.45

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

$$$$