Mrv0541 02241221432D
24 19 0 0 0 0 999 V2000
0.2946 -7.8080 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
3.1232 -4.5375 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
-3.9777 -5.3330 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
-1.2670 -4.4491 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
-0.3572 -7.8375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.3572 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 -5.3625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.5006 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -4.5375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.3572 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -4.5375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.2151 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
16 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
M CHG 8 1 1 2 1 3 1 4 1 5 -1 12 -1 19 -1 23 -1
M END
> <DATABASE_ID>
FDB000750
> <DATABASE_NAME>
foodb
> <SMILES>
[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8.4Na/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);;;;/q;4*+1/p-4
> <INCHI_KEY>
UEUXEKPTXMALOB-UHFFFAOYSA-J
> <FORMULA>
C10H12N2Na4O8
> <MOLECULAR_WEIGHT>
380.17
> <EXACT_MASS>
380.01844407
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
24.744296858356222
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
tetrasodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate
> <ALOGPS_LOGP>
-0.13
> <JCHEM_LOGP>
-5.221794972590924
> <ALOGPS_LOGS>
-0.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.356139248167197
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4861849707397683
> <JCHEM_PKA_STRONGEST_BASIC>
8.127849814728613
> <JCHEM_POLAR_SURFACE_AREA>
167
> <JCHEM_REFRACTIVITY>
105.694
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.71e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tetrasodium ion(4-) edta
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB000750
> <GENERIC_NAME>
Edetate sodium
$$$$