ContaminantDB: [1,1'-Biphenyl]-4,4'-diamine, 3,3',5,5'-tetramethyl-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 04:01:24 UTC

Update Date

2016-11-09 01:14:38 UTC

Accession Number

CHEM012759

Identification

Common Name

[1,1'-Biphenyl]-4,4'-diamine, 3,3',5,5'-tetramethyl-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tetramethyl benzidine	HMDB
Tetramethylbenzidine dihydrochloride	HMDB
3,3',5,5'-TMP	HMDB
TMB	HMDB
3,3',5,5'-Tetramethylbenzidine	MeSH

Chemical Formula

C₁₆H₂₀N₂

Average Molecular Mass

240.350 g/mol

Monoisotopic Mass

240.163 g/mol

CAS Registry Number

54827-17-7

IUPAC Name

3,3',5,5'-tetramethyl-[1,1'-biphenyl]-4,4'-diamine

Traditional Name

3,3',5,5'-tetramethyl-[1,1'-biphenyl]-4,4'-diamine

SMILES

CC1=CC(=CC(C)=C1N)C1=CC(C)=C(N)C(C)=C1

InChI Identifier

InChI=1S/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H3

InChI Key

UAIUNKRWKOVEES-UHFFFAOYSA-N

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Benzidines

Alternative Parents

Substituents

Benzidine
M-xylene
Xylene
Aniline or substituted anilines
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

an aromatic compound (CPD-12812 )
a dye (CPD-12812 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	3.05	ALOGPS
logP	4.02	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	4.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.04 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	80.76 m³·mol⁻¹	ChemAxon
Polarizability	29.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0290000000-3d409c7d5d1e1ca83228	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-052f-0970000000-866d1a430157e15eac36	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a6r-0290000000-0ea9a0cf7b6b2ce3a930	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-05i0-0090000000-914a42dc552d577f77e0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0090000000-3bd9b47b7b5584080f3a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0090000000-ca047462828d9350a0bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-0090000000-c87cdb81b510ce3b7531	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-0290000000-0ba06f6f7942c868002a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-2930000000-254e4ca11dfde4bd0055	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-2a37e41ef287c4cde9ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-9b09a6cea947321c6f49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-2690000000-6547ac4cc5eb6a3b2144	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-932d515b507525300349	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0290000000-4c46dab2bc95f7066cd9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0avi-0950000000-b8d5c0dad23ad135ce71	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-25c33f655326072fa21a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-1dcdf8536c1b837a749b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-0590000000-202a8d1360463b4b96ed	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0246947

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

3,3',5,5'-Tetramethylbenzidine

Chemspider ID

37605

ChEBI ID

Not Available

PubChem Compound ID

41206

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. 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.

[1,1'-Biphenyl]-4,4'-diamine, 3,3',5,5'-tetramethyl- (CHEM012759)

Structure for CHEM012759: [1,1'-Biphenyl]-4,4'-diamine, 3,3',5,5'-tetramethyl-