Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:02:35 UTC

Update Date

2021-09-26 22:54:48 UTC

HMDB ID

HMDB0245999

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,3'-Dichlorobenzidine

Description

3,3'-Dichlorobenzidine 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. 3,3'-Dichlorobenzidine is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review very few articles have been published on 3,3'-Dichlorobenzidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,3'-dichlorobenzidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,3'-Dichlorobenzidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241204152D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  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  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245999

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C=C1Cl)C1=CC=C(N)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2

> <INCHI_KEY>
HUWXDEQWWKGHRV-UHFFFAOYSA-N

> <FORMULA>
C12H10Cl2N2

> <MOLECULAR_WEIGHT>
253.127

> <EXACT_MASS>
252.022103744

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.455525551811867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-amino-3-chlorophenyl)-2-chloroaniline

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.170708622666666

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.9502805695169907

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
70.20460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3'-dichlorobenzidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      -1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -1.334 -10.010   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0245999
HETATM    1  N1  UNL     1       4.939   0.512   0.358  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.525   0.359   0.285  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.906  -0.832   0.649  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.537  -0.993   0.581  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.728   0.034   0.147  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.729  -0.103   0.059  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.408  -0.906   0.948  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.774  -1.073   0.903  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.497  -0.407  -0.073  1.00  0.00           C  
HETATM   10  N2  UNL     1      -4.899  -0.599  -0.089  1.00  0.00           N  
HETATM   11  C9  UNL     1      -2.837   0.416  -0.989  1.00  0.00           C  
HETATM   12 CL1  UNL     1      -3.794   1.243  -2.205  1.00  0.00          CL  
HETATM   13  C10 UNL     1      -1.471   0.550  -0.904  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.336   1.216  -0.214  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.717   1.390  -0.150  1.00  0.00           C  
HETATM   16 CL2  UNL     1       3.466   2.903  -0.610  1.00  0.00          CL  
HETATM   17  H1  UNL     1       5.329   0.778   1.293  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.562   0.369  -0.464  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.534  -1.639   0.993  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.036  -1.917   0.857  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.881  -1.452   1.727  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.287  -1.716   1.622  1.00  0.00           H  
HETATM   23  H7  UNL     1      -5.588   0.177  -0.317  1.00  0.00           H  
HETATM   24  H8  UNL     1      -5.258  -1.554   0.134  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.942   1.183  -1.604  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.748   2.057  -0.559  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   14
CONECT    6    7    7   13
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   11
CONECT   10   23   24
CONECT   11   12   13   13
CONECT   13   25
CONECT   14   15   15   26
CONECT   15   16
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,3-Dichlorobenzidine	MeSH
3,3' Dichlorobenzidine	MeSH
3,3 Dichlorobenzidine	MeSH

Chemical Formula

C₁₂H₁₀Cl₂N₂

Average Molecular Weight

253.127

Monoisotopic Molecular Weight

252.022103744

IUPAC Name

4-(4-amino-3-chlorophenyl)-2-chloroaniline

Traditional Name

3,3'-dichlorobenzidine

CAS Registry Number

Not Available

SMILES

NC1=CC=C(C=C1Cl)C1=CC=C(N)C(Cl)=C1

InChI Identifier

InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2

InChI Key

HUWXDEQWWKGHRV-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

3,3'-disubstituted benzidines

Alternative Parents

Substituents

3,3'-disubstituted benzidine
Polychlorinated biphenyl
Chlorinated biphenyl
Aniline or substituted anilines
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Amine
Primary amine
Organopnictogen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organochlorine compound (CHEBI:82315 )
biphenyls (CHEBI:82315 )
monochlorobenzenes (CHEBI:82315 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0245999)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.6	ALOGPS
logP	3.17	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	2.95	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	70.2 m³·mol⁻¹	ChemAxon
Polarizability	25.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	156.607	30932474
DeepCCS	[M-H]-	154.228	30932474
DeepCCS	[M-2H]-	187.175	30932474
DeepCCS	[M+Na]+	162.679	30932474
AllCCS	[M+H]+	153.5	32859911
AllCCS	[M+H-H2O]+	149.5	32859911
AllCCS	[M+NH4]+	157.2	32859911
AllCCS	[M+Na]+	158.2	32859911
AllCCS	[M-H]-	150.9	32859911
AllCCS	[M+Na-2H]-	150.9	32859911
AllCCS	[M+HCOO]-	151.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3'-Dichlorobenzidine	NC1=CC=C(C=C1Cl)C1=CC=C(N)C(Cl)=C1	3583.8	Standard polar	33892256
3,3'-Dichlorobenzidine	NC1=CC=C(C=C1Cl)C1=CC=C(N)C(Cl)=C1	2417.7	Standard non polar	33892256
3,3'-Dichlorobenzidine	NC1=CC=C(C=C1Cl)C1=CC=C(N)C(Cl)=C1	2482.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,3'-Dichlorobenzidine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(Cl)=C2)C=C1Cl	2511.2	Semi standard non polar	33892256
3,3'-Dichlorobenzidine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(Cl)=C2)C=C1Cl	2564.7	Standard non polar	33892256
3,3'-Dichlorobenzidine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(Cl)=C2)C=C1Cl	3243.9	Standard polar	33892256
3,3'-Dichlorobenzidine,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(Cl)=C2)C=C1Cl	2596.5	Semi standard non polar	33892256
3,3'-Dichlorobenzidine,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(Cl)=C2)C=C1Cl	2654.6	Standard non polar	33892256
3,3'-Dichlorobenzidine,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C)C(Cl)=C2)C=C1Cl	2802.9	Standard polar	33892256
3,3'-Dichlorobenzidine,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(Cl)=C2)C=C1Cl)[Si](C)(C)C	2466.0	Semi standard non polar	33892256
3,3'-Dichlorobenzidine,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(Cl)=C2)C=C1Cl)[Si](C)(C)C	2611.4	Standard non polar	33892256
3,3'-Dichlorobenzidine,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(Cl)=C2)C=C1Cl)[Si](C)(C)C	3050.2	Standard polar	33892256
3,3'-Dichlorobenzidine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C2)C=C1Cl	2546.4	Semi standard non polar	33892256
3,3'-Dichlorobenzidine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C2)C=C1Cl	2702.9	Standard non polar	33892256
3,3'-Dichlorobenzidine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C2)C=C1Cl	2692.3	Standard polar	33892256
3,3'-Dichlorobenzidine,4TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C2)C=C1Cl)[Si](C)(C)C	2578.0	Semi standard non polar	33892256
3,3'-Dichlorobenzidine,4TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C2)C=C1Cl)[Si](C)(C)C	2811.2	Standard non polar	33892256
3,3'-Dichlorobenzidine,4TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C2)C=C1Cl)[Si](C)(C)C	2574.9	Standard polar	33892256
3,3'-Dichlorobenzidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(Cl)=C2)C=C1Cl	2769.3	Semi standard non polar	33892256
3,3'-Dichlorobenzidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(Cl)=C2)C=C1Cl	2801.3	Standard non polar	33892256
3,3'-Dichlorobenzidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N)C(Cl)=C2)C=C1Cl	3286.7	Standard polar	33892256
3,3'-Dichlorobenzidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(Cl)=C2)C=C1Cl	3044.4	Semi standard non polar	33892256
3,3'-Dichlorobenzidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(Cl)=C2)C=C1Cl	3154.3	Standard non polar	33892256
3,3'-Dichlorobenzidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(Cl)=C2)C=C1Cl	2993.9	Standard polar	33892256
3,3'-Dichlorobenzidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(Cl)=C2)C=C1Cl)[Si](C)(C)C(C)(C)C	2955.9	Semi standard non polar	33892256
3,3'-Dichlorobenzidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(Cl)=C2)C=C1Cl)[Si](C)(C)C(C)(C)C	3059.5	Standard non polar	33892256
3,3'-Dichlorobenzidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N)C(Cl)=C2)C=C1Cl)[Si](C)(C)C(C)(C)C	3104.4	Standard polar	33892256
3,3'-Dichlorobenzidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C2)C=C1Cl	3259.0	Semi standard non polar	33892256
3,3'-Dichlorobenzidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C2)C=C1Cl	3391.5	Standard non polar	33892256
3,3'-Dichlorobenzidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C2)C=C1Cl	2980.1	Standard polar	33892256
3,3'-Dichlorobenzidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C2)C=C1Cl)[Si](C)(C)C(C)(C)C	3447.1	Semi standard non polar	33892256
3,3'-Dichlorobenzidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C2)C=C1Cl)[Si](C)(C)C(C)(C)C	3673.5	Standard non polar	33892256
3,3'-Dichlorobenzidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C2)C=C1Cl)[Si](C)(C)C(C)(C)C	2929.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3'-Dichlorobenzidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1190000000-24f73fe267571f991098	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3'-Dichlorobenzidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0udi-2490000000-b903f233a630b1efdf6d	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3'-Dichlorobenzidine 40V, Positive-QTOF	splash10-0f89-0950000000-e1d8ac0da5f211c65d65	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3'-Dichlorobenzidine 50V, Positive-QTOF	splash10-0f89-0920000000-a0acaebe463099f8c45d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3'-Dichlorobenzidine 30V, Positive-QTOF	splash10-0udi-0390000000-a504760a935655f0ad6e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3'-Dichlorobenzidine 10V, Positive-QTOF	splash10-0udi-0090000000-e14c2cb52287428839f2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3'-Dichlorobenzidine 35V, Positive-QTOF	splash10-014i-0090000000-44b7f2dc526920f9e3e3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dichlorobenzidine 10V, Positive-QTOF	splash10-0udi-0090000000-2da30e4a6dae2b880e5e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dichlorobenzidine 20V, Positive-QTOF	splash10-0udi-0090000000-d03397aa4295ebecf622	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dichlorobenzidine 40V, Positive-QTOF	splash10-0itc-0950000000-5e7d8b51b049c2f2b5f9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dichlorobenzidine 10V, Negative-QTOF	splash10-0udi-0090000000-1dcd7bb117f620a82c50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dichlorobenzidine 20V, Negative-QTOF	splash10-0udi-0090000000-9f8332f0967b437df6ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dichlorobenzidine 40V, Negative-QTOF	splash10-0uxr-1190000000-1624efdbdce5c9812b31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dichlorobenzidine 10V, Positive-QTOF	splash10-0udi-0090000000-ad50fe771c7f0687b3dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dichlorobenzidine 20V, Positive-QTOF	splash10-0udi-0190000000-2d307ba5c02f87017af3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dichlorobenzidine 40V, Positive-QTOF	splash10-016u-0950000000-98304cf4c8eb8aac02f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dichlorobenzidine 10V, Negative-QTOF	splash10-0udi-2090000000-a02e0d659edcaa44b74c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dichlorobenzidine 20V, Negative-QTOF	splash10-0ue9-5190000000-b984bc558f86e89cff59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Dichlorobenzidine 40V, Negative-QTOF	splash10-001i-9100000000-dd9cc100e68f2a032543	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6803

KEGG Compound ID

C19225

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3,3'-Dichlorobenzidine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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. [PubMed:31557052 ]

Showing metabocard for 3,3'-Dichlorobenzidine (HMDB0245999)

MOL for HMDB0245999 (3,3'-Dichlorobenzidine)

3D MOL for HMDB0245999 (3,3'-Dichlorobenzidine)

3D SDF for HMDB0245999 (3,3'-Dichlorobenzidine)

3D-SDF for HMDB0245999 (3,3'-Dichlorobenzidine)

PDB for HMDB0245999 (3,3'-Dichlorobenzidine)

3D PDB for HMDB0245999 (3,3'-Dichlorobenzidine)

SMILES for HMDB0245999 (3,3'-Dichlorobenzidine)

INCHI for HMDB0245999 (3,3'-Dichlorobenzidine)

Structure for HMDB0245999 (3,3'-Dichlorobenzidine)

3D Structure for HMDB0245999 (3,3'-Dichlorobenzidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra