Mrv1572004191603372D          

  8  6  0  0  0  0            999 V2000
    0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -0.0000    0.0000 O   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  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002265

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)=O.NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NO.C2H4O2/c3-1-2-4;1-2(3)4/h4H,1-3H2;1H3,(H,3,4)

> <INCHI_KEY>
VVLAIYIMMFWRFW-UHFFFAOYSA-N

> <FORMULA>
C4H11NO3

> <MOLECULAR_WEIGHT>
121.136

> <EXACT_MASS>
121.073893218

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
6.63098407434286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethan-1-ol; acetic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-1.3155608773333334

> <ALOGPS_LOGS>
0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.61009842450122

> <JCHEM_PKA_STRONGEST_BASIC>
9.554610607853252

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
16.2111

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetic acid; ethanolamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002265

> <NAME>
Ethanolamine acetate

> <DRUG_DRUGBANK_ID>
DB03994

> <DRUG_NAME>
Ethanolamine

> <CAS_NUMBER>
54300-24-2

> <UNII>
S20U1L1S25

$$$$