Mrv1909 02192017202D          

 13 12  0  0  0  0            999 V2000
   -1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 12  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  8  1  0  0  0  0
  4  3  2  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
  5 11  1  0  0  0  0
  9  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  6  2  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03040

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CN(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)

> <INCHI_KEY>
MGFYIUFZLHCRTH-UHFFFAOYSA-N

> <FORMULA>
C6H9NO6

> <MOLECULAR_WEIGHT>
191.1388

> <EXACT_MASS>
191.042987025

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9847745230657006

> <JCHEM_AVERAGE_POLARIZABILITY>
16.124303620770167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis(carboxymethyl)amino]acetic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-4.306818935667389

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.5612683367554228

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9684806585442078

> <JCHEM_PKA_STRONGEST_BASIC>
8.634395305257126

> <JCHEM_POLAR_SURFACE_AREA>
115.14000000000001

> <JCHEM_REFRACTIVITY>
38.2419

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrilotriacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03040

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02390

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nitrilotriacetic acid

> <SYNONYMS>
nitrilo-2,2',2''-triacetic acid; Nitrilotriacetate; Triglycine; Triglycollamic acid; α,α',α''-trimethylaminetricarboxylic acid

$$$$