Mrv0541 02241216272D
22 19 0 0 0 0 999 V2000
8.6544 -10.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9400 -11.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2255 -10.7289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2255 -9.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9400 -9.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6544 -9.9040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9400 -8.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5110 -11.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7966 -10.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0821 -11.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7966 -9.9039 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
9.3689 -11.1415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3689 -11.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6544 -12.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9400 -11.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6544 -13.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0833 -10.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7978 -11.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7978 -11.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5123 -10.7290 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
12.1445 -10.7113 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
5.0794 -9.8220 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
3 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
1 12 1 0 0 0 0
12 13 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
12 17 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 CHG 4 11 -1 20 -1 21 1 22 1
M END
> <DATABASE_ID>
FDB015445
> <DATABASE_NAME>
foodb
> <SMILES>
[Na+].[Na+].OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8.2Na/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;2*+1/p-2
> <INCHI_KEY>
ZGTMUACCHSMWAC-UHFFFAOYSA-L
> <FORMULA>
C10H14N2Na2O8
> <MOLECULAR_WEIGHT>
336.2063
> <EXACT_MASS>
336.054554784
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
25.43322861823613
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
disodium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate
> <ALOGPS_LOGP>
-1.03
> <JCHEM_LOGP>
-5.221794972590925
> <ALOGPS_LOGS>
-0.67
> <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>
161.34
> <JCHEM_REFRACTIVITY>
84.0198
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.20e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
disodium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015445
> <GENERIC_NAME>
Disodium ethylenediaminetetraacetate
$$$$