Mrv1652304032018332D          

 20 19  0  0  0  0            999 V2000
    2.4453    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.4032    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
    2.9854    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -2.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    1.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    2.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457   -0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    0.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -1.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -2.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4977

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

> <INCHI_KEY>
KCXVZYZYPLLWCC-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O8

> <MOLECULAR_WEIGHT>
292.2426

> <EXACT_MASS>
292.090665498

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.63729533041365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-4.924670289588847

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.898133077693589

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.349928817402512

> <JCHEM_PKA_STRONGEST_BASIC>
7.728016348707842

> <JCHEM_POLAR_SURFACE_AREA>
155.68

> <JCHEM_REFRACTIVITY>
62.345600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edta

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4977

> <NAME>
Edetic Acid

> <CAS>
62-33-9

> <SYNONYMS>
(ethane-1,2-diyldinitrilo)tetraacetic acid; (Ethylenedinitrilo)tetraacetic acid; 2,2',2'',2'''-(1,2-Ethanediyldinitrilo)tetraacetic acid; 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid; EDTA; Ethylenediamine tetraacetic acid; Ethylenediaminetetraacetic acid; N,N'-1,2-Ethanediylbis[N-(carboxymethyl)glycine]

> <TYPES>
Drug; Anticoagulant; Metabolite; Chelating Agent; Synthetic Compound; Food Additive

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