Mrv0541 05061306462D          

 30 32  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 15  1  0  0  0  0
 28  2  1  0  0  0  0
 28 16  1  0  0  0  0
 29 12  1  0  0  0  0
 29 22  1  0  0  0  0
 29 23  2  0  0  0  0
 29 24  2  0  0  0  0
 30 17  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4860

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(C=C(C)C(=C1)S(O)(=O)=O)\N=N\C1=C(O)C=CC2=CC(=CC=C12)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+

> <INCHI_KEY>
UQWIHFJXDRNUDP-FMQUCBEESA-N

> <FORMULA>
C18H16N2O8S2

> <MOLECULAR_WEIGHT>
452.458

> <EXACT_MASS>
452.034806878

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.415681777381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.4377221091803605

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.380663279106824

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.95184174708408

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6991560359944682

> <JCHEM_POLAR_SURFACE_AREA>
162.92

> <JCHEM_REFRACTIVITY>
111.55749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4860

> <NAME>
Allura red AC

> <CAS>
25956-17-6

> <SYNONYMS>
6-Hydroxy-5-[(2-methoxy-5-methyl-4-sulfophenyl)azo]-2-naphthalenesulfonic acid, 9CI; Allura Red; Allura red ac; Allura red ac dye; C.I. 16035; C.I. Food Red 17; Curry red; E129; FD & C Red no. 40; FD and C Red No. 40; FD&C RED NO. 40; Food Red 17; Food Red No. 40; Red No. 40

> <TYPES>
Organic Compound; Ether; Food Toxin; Metabolite; Dye; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound; Food Additive

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