Mrv0541 09111213512D          

 29 29  0  0  0  0            999 V2000
   -2.9802    3.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802    3.0088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    3.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    3.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382   -1.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    1.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802    2.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    1.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802    0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -0.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -1.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2671   -3.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5250   -3.1746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1954   -3.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0183   -2.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7828   -1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7828   -2.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216   -3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -2.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0756    0.3818    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -7.0815    3.1687    0.0000 Na  0  3  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  2  0  0  0  0
  2 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  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 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  2  28   1  29   1
M  END
> <DATABASE_ID>
CHEM003818

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].OC1=CC=C2C=C(C=CC2=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/b18-17+;;

> <INCHI_KEY>
OIQPTROHQCGFEF-QIKYXUGXSA-N

> <FORMULA>
C16H12N2Na2O7S2

> <MOLECULAR_WEIGHT>
454.385

> <EXACT_MASS>
453.988131478

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.61150763949006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 6-hydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

> <JCHEM_LOGP>
-0.724632969041676

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.3942775286324034

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4021717481795752

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5913006856786501

> <JCHEM_POLAR_SURFACE_AREA>
153.68999999999997

> <JCHEM_REFRACTIVITY>
100.0531

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium 6-hydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4862

> <NAME>
Disodium 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonate

> <CAS>
2783-94-0

> <SYNONYMS>
1351 Yellow, disodium salt; 1899 Yellow, disodium salt; Acid Food Yellow 3, disodium salt; Alabaster No. 3, disodium salt; C.I. Food Yellow 3, disodium salt; C.I. Yellow 3; Canacert sunset yellow FCF, disodium salt; Certicol sunset yellow CFS, disodium salt; Disodium 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid; Disodium 6-hydroxy-5-[(4-sulphophenyl)azo]-2-naphthalenesulfonate; Disodium 6-hydroxy-5-[(4-sulphophenyl)azo]-2-naphthalenesulfonic acid; FD and C Yellow No. 6, disodium salt; FD&C Yellow 6; FD&C YELLOW NO. 6; Food Yellow No. 5, disodium salt; HD sunset yellow FCF, disodium salt; Hexacol sunset yellow FCF, disodium salt; Maple sunset yellow FCF, disodium salt; Sun yellow, disodium salt; Sunset Yellow 6, disodium salt; Sunset Yellow FCF; Twilight yellow, disodium salt; Yellow No. 6, disodium salt

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

$$$$