Marvin  06101016482D          

 26 27  0  0  0  0            999 V2000
   11.1021   -4.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3875   -4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3875   -5.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1021   -6.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8164   -5.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8164   -4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6731   -6.0731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9587   -5.6606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5768   -5.5882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1643   -6.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893   -6.8577    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518   -7.5721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9268   -7.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1643   -8.2866    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6731   -4.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5309   -4.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5309   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2454   -3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2454   -4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2454   -5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2454   -2.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9599   -1.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9599   -1.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6743   -2.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  3  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 13  9  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
> <ID>
CHEBI:59605

> <NAME>
Disperse Blue 124

> <DEFINITION>
A monoazo compound consisting of diazene with a 5-nitrothiazol-2-yl group attached to one nitrogen and a substituted 4-aminophenyl group attached to the other; used as a dye standard for the assay of allergy-releasing dyes in textiles.

> <STAR>
3

> <SYNONYM>
C.I. Disperse Blue 124; 2-(N-ethyl-4-((5-nitrothiazol-2-yl)azo)-m-toluidino)ethyl acetate

> <IUPAC_NAME>
2-(ethyl{3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl}amino)ethyl acetate

> <FORMULA>
C16H19N5O4S

> <MASS>
377.41800

> <MONOISOTOPIC_MASS>
377.11578

> <CHARGE>
0

> <SMILES>
CCN(CCOC(C)=O)c1ccc(N=Nc2ncc(s2)[N+]([O-])=O)c(C)c1

> <INCHI>
InChI=1S/C16H19N5O4S/c1-4-20(7-8-25-12(3)22)13-5-6-14(11(2)9-13)18-19-16-17-10-15(26-16)21(23)24/h5-6,9-10H,4,7-8H2,1-3H3

> <INCHIKEY>
HMAJVAFLGGPIPN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
15141-18-1

> <CHEMIDPLUS>
61951-51-7

> <PUBMED_CITATION>
15462465; 21616561

$$$$