Mrv0541 02241221502D          

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0018    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.3207   -7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5043   -7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9246   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9333   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -4.0145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7912   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -4.8395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9246   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
 25 40  1  0  0  0  0
 40 41  2  0  0  0  0
 22 41  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 48 51  2  0  0  0  0
 14 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  6   1   1   2   1   3  -1  26   1  37  -1  49  -1
M  END
> <DATABASE_ID>
CHEM003820

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O)C1=CC=CC=C1S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2

> <INCHI_KEY>
SGHZXLIDFTYFHQ-UHFFFAOYSA-L

> <FORMULA>
C37H34N2Na2O9S3

> <MOLECULAR_WEIGHT>
792.848

> <EXACT_MASS>
792.122182116

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
75.38083601862567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonate

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.6495560096254933

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.8438821385351796

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3562424774820387

> <JCHEM_PKA_STRONGEST_BASIC>
3.499225441884788

> <JCHEM_POLAR_SURFACE_AREA>
177.84999999999997

> <JCHEM_REFRACTIVITY>
218.8001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]phenyl})amino]methyl}benzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4864

> <NAME>
Erioglaucine A disodium salt

> <CAS>
3844-45-9

> <SYNONYMS>
(1Z,4Z)-N-Ethyl-4-[{4-[ethyl(3-sulfobenzyl)amino]phenyl}(2-sulfophenyl)methylene]-N-(3-sulfobenzyl)-2,5-cyclohexadien-1-iminium; Acid Sky Blue A; Acilan Turquoise Blue AE; Aizen Brilliant Blue FCF; Alphazurine; Aquashade; Brilliant Blue; Brilliant blue FCF; Brilliant Blue FCF, disodium salt; Calcocid Blue 2G; disodium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonate; FD&C BLUE NO. 1; FD&C Blue No. 1

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

$$$$