3,3'4,4'-Biphenyltetramine (CHEM015484)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:52:05 UTC
Update Date2016-11-09 01:15:14 UTC
Accession NumberCHEM015484
Identification
Common Name3,3'4,4'-Biphenyltetramine
ClassSmall Molecule
DescriptionA member of the class of biphenyls that is benzidine in which one of the hydrogens ortho to each of the amino groups has been replaced by an amino group.
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(1,1'-Biphenyl)-3,3',4,4'-tetramineChEBI
3,3',4,4'-BiphenyltetramineChEBI
3,3',4,4'-DiphenyltetramineChEBI
3,3',4,4'-TetraaminobiphenylChEBI
3,3',4,4'-TetraaminodiphenylChEBI
3,3',4,4'-TetraminobiphenylChEBI
3,3'-DiaminobenzideneChEBI
Biphenyl-3,3',4,4'-tetrayltetraamineChEBI
DABChEBI
3,3-DiaminobenzidineHMDB
Diaminobenzidine, 3,3'HMDB
Diaminobenzidine, 3,3HMDB
3,3' DiaminobenzidineHMDB
3,3 DiaminobenzidineHMDB
3,3'-DiaminobenzidineMeSH
Chemical FormulaC12H14N4
Average Molecular Mass214.272 g/mol
Monoisotopic Mass214.122 g/mol
CAS Registry Number91-95-2
IUPAC Name[1,1'-biphenyl]-3,3',4,4'-tetramine
Traditional Name[1,1'-biphenyl]-3,3',4,4'-tetramine
SMILESNC1=C(N)C=C(C=C1)C1=CC(N)=C(N)C=C1
InChI IdentifierInChI=1S/C12H14N4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2
InChI KeyHSTOKWSFWGCZMH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct Parent3,3'-disubstituted benzidines
Alternative Parents
Substituents
  • 3,3'-disubstituted benzidine
  • Aniline or substituted anilines
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.3 g/LALOGPS
logP0.24ALOGPS
logP0.3ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)4.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area104.08 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity70 m³·mol⁻¹ChemAxon
Polarizability23.83 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-1970000000-e300db96232e69d8389eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0940000000-a021c5af17798249ceb6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0910000000-13cf2284a80ad04e41b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xr-0900000000-61263896d7cde2851570Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-5ddc23864e786f6aa7f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-0590000000-e5a08fcfd0677816e1feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ot-3940000000-7c0e93994436f6bb32fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-93057deb8db133f12abfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-0950000000-f17111d6e3240924529aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-0900000000-e9da7f605fd51e0b65f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0290000000-4e3c6c450f6a9b09ef99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0950000000-a65f92fe1a131e0d3933Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fs-0900000000-bc8fca766c67c27439b9Spectrum
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 IDHMDB0245998
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link3,3'-Diaminobenzidine
Chemspider ID6804
ChEBI ID90994
PubChem Compound ID7071
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10810977
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14533850
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=15721816
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=1726150
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=17676804
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=18248855
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=220157
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=2322454
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=23531405
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=3985946
11. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.