Structure #1
  Mrv0541 02241207182D          

  8  7  0  0  0  0            999 V2000
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03754

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CO)(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2

> <INCHI_KEY>
LENZDBCJOHFCAS-UHFFFAOYSA-N

> <FORMULA>
C4H11NO3

> <MOLECULAR_WEIGHT>
121.135

> <EXACT_MASS>
121.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9890054575167374

> <JCHEM_AVERAGE_POLARIZABILITY>
12.020503151983146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-(hydroxymethyl)propane-1,3-diol

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-2.7122291176666664

> <ALOGPS_LOGS>
0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.73541133752484

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.164156005824053

> <JCHEM_PKA_STRONGEST_BASIC>
8.953961646231539

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
28.3555

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03754

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03072

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tromethamine

> <SYNONYMS>
1,1,1-tris(hydroxymethyl)methanamine; 2-Amino-2-(hydroxymethyl)-1,3-propanediol; aminotris(hydroxymethyl)methane; THAM; Tris; Tris(hydroxymethyl)aminomethane; Trometamol; Tromethamine

> <PRODUCTS>
Sooryehan Hyo Fermented Sun Block; Tham; Tham Solution 36mg/ml

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