139
  Mrv0541 02231214282D          

  8  7  0  0  0  0            999 V2000
    2.0928    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00139

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Succinic acid

> <SYNONYMS>
1,2-Ethanedicarboxylic acid; Amber acid; Asuccin; Bernsteinsaure; Butanedioic acid; Butanedionic acid; Spirit of amber; Succinate

> <BRANDS>
Katasuccin; Kyselina jantarova

> <CHEMICAL_FORMULA>
C4H6O4

> <MOLECULAR_WEIGHT>
118.088

> <EXACT_MASS>
118.02660868

> <IUPAC_NAME>
butanedioic acid

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
InChIKey=KDYFGRWQOYBRFD-UHFFFAOYSA-N

> <SMILES>
OC(=O)CCC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
5.69

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.4

> <ALOGPS_LOGS>
0.25

> <JCHEM_POLARIZABILITY>
10.14

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
23.54

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
2.11e+02 g/l

$$$$