C.I. Direct Black 38 (CHEM004364)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:42:33 UTC
Update Date2016-11-09 01:09:20 UTC
Accession NumberCHEM004364
Identification
Common NameC.I. Direct Black 38
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens General
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Disodium 8-amino-7-[(e)-2-{4'-[(e)-2-(2,4-diaminophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-2-[(e)-2-phenyldiazen-1-yl]-3-sulfO-6-sulfonatonaphthalen-1-olic acidGenerator
Disodium 8-amino-7-[(e)-2-{4'-[(e)-2-(2,4-diaminophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-2-[(e)-2-phenyldiazen-1-yl]-3-sulphO-6-sulphonatonaphthalen-1-olateGenerator
Disodium 8-amino-7-[(e)-2-{4'-[(e)-2-(2,4-diaminophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-2-[(e)-2-phenyldiazen-1-yl]-3-sulphO-6-sulphonatonaphthalen-1-olic acidGenerator
Chemical FormulaC34H25N9Na2O7S2
Average Molecular Mass781.730 g/mol
Monoisotopic Mass781.111 g/mol
CAS Registry Number1937-37-7
IUPAC Namedisodium 8-amino-7-[(E)-2-{4'-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-2-[(E)-2-phenyldiazen-1-yl]-3-sulfo-6-sulfonatonaphthalen-1-olate
Traditional Namedisodium 8-amino-7-[(E)-2-{4'-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-2-[(E)-2-phenyldiazen-1-yl]-3-sulfo-6-sulfonatonaphthalen-1-olate
SMILES[Na+].[Na+].NC1=CC(N)=C(C=C1)\N=N\C1=CC=C(C=C1)C1=CC=C(C=C1)\N=N\C1=C(C=C2C=C(C(\N=N\C3=CC=CC=C3)=C([O-])C2=C1N)S(O)(=O)=O)S([O-])(=O)=O
InChI IdentifierInChI=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/b41-38+,42-40+,43-39+;;
InChI KeyXRPLBRIHZGVJIC-UVHCWRHYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzidines. These are organic compounds containing the benzidine skeleton, made up of a biphenyl ring system substituted at the 4- and 4'-positions with a unsubstituted amine group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBenzidines
Alternative Parents
Substituents
  • Naphthalene sulfonate
  • Azobenzene
  • 2-naphthalene sulfonic acid or derivatives
  • Naphthalene sulfonic acid or derivatives
  • 2-naphthalene sulfonate
  • Benzidine
  • 1-naphthol
  • Naphthalene
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Aniline or substituted anilines
  • 1-hydroxy-4-unsubstituted benzenoid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic alkali metal salt
  • Amine
  • Organic zwitterion
  • Organic salt
  • Organic sodium salt
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0043 g/LALOGPS
logP3.73ALOGPS
logP5.95ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area286.85 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity217.36 m³·mol⁻¹ChemAxon
Polarizability76.68 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0401003900-dfc08ed676c5a23ef027Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00c9-2201029300-a5b584604487909bb43dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-5914042000-d531f2e5b2a2a798eaaeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000000900-09d96f821067395bedb8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000000900-09d96f821067395bedb8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0000000900-09d96f821067395bedb8Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available