C.I. Direct Black 38
-
CAS Number 1937-37-7
-
Catalog Number io-2013
-
Classification Azo
-
Molecular Weight 781.7000
-
SMILES C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)N)O.[Na+].[Na+]
| Size | QTY | Notes | |
|---|---|---|---|
|
|
|
Add |
Direct Black 38 (Technical Grade) can cause cancer according to an independent committee of scientific and health experts.
| 1 | Direct Black 38 |
| 2 | Chlorazol Black E |
| 3 | C.I. Direct Black 38 |
| 4 | Chlorazol black |
| 5 | Azo Black |
| Molecular Formula | C34H25N9Na2O7S2 |
|---|---|
| Canonical SMILES | C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)N)O.[Na+].[Na+] |
| Isomeric SMILES | C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)N)O.[Na+].[Na+] |
| Molecular Weight | 781.7000 |
| InChIKey | XRPLBRIHZGVJIC-UHFFFAOYSA-L |
| InChI | InChI=1S/C34H27N9O7S2.2Na/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23;;/h1-18,44H,35-37H2,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2 |
| XLogP | 0.0000 |
| ExactMass | 781.1114 |
| MonoisotopicMass | 781.1114 |
| TPSA | 304.0000 |
| Complexity | 1460.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 4 |
| HBondAcceptorCount | 16 |
| RotatableBondCount | 7 |
| HeavyAtomCount | 54 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 3 |
| PatentCount | 1 |
| PatentFamilyCount | 1 |
| LiteratureCount | 112 |
