Mrv1718008251811482D          

 20 19  0  0  0  0            999 V2000
    1.7862    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00974

> <DATABASE_NAME>
drugbank

> <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>
edetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00974

> <SECONDARY_ACCESSION_NUMBERS>
APRD01327

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Edetic acid

> <SYNONYMS>
(ethylenedinitrilo)tetraacetic acid, ion(4−); {[-(bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetic acid; 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate; Acide edetique; Acide ethylenediaminetetracetique; Acido edetico; Acidum edeticum; Edetic acid; EDTA; EDTA, ion(4-); Ethylenediaminetetraacetate; Ethylenediaminetetraacetic acid; N,N'-1,2-Ethane diylbis-(N-(carboxymethyl)glycine)

> <PRODUCTS>
Foam Care Pcmx Surgical Hand Scrub; YIGANERJING SuifurSoap

> <INTERNATIONAL_BRANDS>
Cheladrate; Diso-Tate; Endrate; Uni Wash

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