Mrv0541 02241219032D          

 52 56  0  0  0  0            999 V2000
    1.0815   -3.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -3.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -3.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    2.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    2.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    2.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    3.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    4.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    3.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815    1.2817    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3610    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -1.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -1.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -3.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -3.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -4.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -3.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -3.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -3.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875   -0.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -0.7208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471   -1.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663   -2.0031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -1.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273   -2.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    3.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451    4.1667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458    4.8879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5238    4.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 42  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 46  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 45 46  2  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  CHG  2  21   1  51  -1
M  END
> <DATABASE_ID>
T3D4916

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O10S3/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)31-16-11-28(12-17-31)37(30-15-20-35(40)36(23-30)52(47,48)49)29-13-18-32(19-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49)

> <INCHI_KEY>
MNEJSIQJOSRAAA-UHFFFAOYSA-N

> <FORMULA>
C37H36N2O10S3

> <MOLECULAR_WEIGHT>
764.884

> <EXACT_MASS>
764.153207452

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
78.89897145367952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-3-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})azaniumyl]methyl}benzene-1-sulfonate

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
2.9709745198128505

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.8765598287160232

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3810909260468796

> <JCHEM_PKA_STRONGEST_BASIC>
3.5250192552097626

> <JCHEM_POLAR_SURFACE_AREA>
192.41999999999996

> <JCHEM_REFRACTIVITY>
223.0244

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-3-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})ammonio]methyl}benzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4916

> <NAME>
Fast green FCF

> <CAS>
2353-45-9

> <SYNONYMS>
Aizen Food Green No. 3; C.I. 42053; C.I. Food green 3; C.I. Food Green 3, disodium salt; FD & C green no. 3; FD and C Green No. 3; FD&C Green No. 3; Food Green 3; Food Green No. 3; N-Ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](4-hydroxy-2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfobenzenemethanaminium hydroxide inner salt, 9CI; Solid green FCF; Zelen potravinarska 3; Zelen stala FCF

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

$$$$