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

2020-11-01 17:54:31 UTC

Update Date

2022-03-07 03:18:20 UTC

HMDB ID

HMDB0240702

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Triclocarban

Description

Triclocarban, also known as septivon-lavril or cutisan, belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review a small amount of articles have been published on Triclocarban.

Structure

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


  Mrv1572003201609352D          

 19 20  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240702

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(NC(=O)NC2=CC(Cl)=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)

> <INCHI_KEY>
ICUTUKXCWQYESQ-UHFFFAOYSA-N

> <FORMULA>
C13H9Cl3N2O

> <MOLECULAR_WEIGHT>
315.58

> <EXACT_MASS>
313.978046

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
28.185343458861702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)urea

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.93078919

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.943820764495491

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.420053761500927

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6150776875486175

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
80.46719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triclocarban

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-MAR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-16         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -9.336   2.310   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0      -9.336  -0.770   0.000  0.00  0.00          Cl+0
HETATM   19 Cl   UNK     0      -2.667  -9.240   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14                                                            
CONECT   18   13                                                            
CONECT   19    3                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0240702
HETATM    1  O1  UNL     1       0.854  -1.645   0.885  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.197  -0.735   0.253  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.058   0.272  -0.342  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.441   0.332  -0.310  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.272  -0.691   0.057  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.666  -0.575   0.077  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.258   0.603  -0.283  1.00  0.00           C  
HETATM    8 CL1  UNL     1       7.003   0.794  -0.282  1.00  0.00          CL  
HETATM    9  C6  UNL     1       4.433   1.655  -0.658  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.070   1.541  -0.676  1.00  0.00           C  
HETATM   11  N2  UNL     1      -1.136  -0.625   0.092  1.00  0.00           N  
HETATM   12  C8  UNL     1      -2.475  -0.516  -0.070  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.994   0.804  -0.057  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.304   1.089  -0.268  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.190   0.085  -0.506  1.00  0.00           C  
HETATM   16 CL2  UNL     1      -6.902   0.409  -0.785  1.00  0.00          CL  
HETATM   17  C12 UNL     1      -4.754  -1.217  -0.531  1.00  0.00           C  
HETATM   18 CL3  UNL     1      -5.866  -2.560  -0.837  1.00  0.00          CL  
HETATM   19  C13 UNL     1      -3.421  -1.511  -0.317  1.00  0.00           C  
HETATM   20  H1  UNL     1       0.555   1.055  -0.864  1.00  0.00           H  
HETATM   21  H2  UNL     1       2.929  -1.670   0.347  1.00  0.00           H  
HETATM   22  H3  UNL     1       5.284  -1.402   0.376  1.00  0.00           H  
HETATM   23  H4  UNL     1       4.917   2.591  -0.937  1.00  0.00           H  
HETATM   24  H5  UNL     1       2.478   2.385  -0.967  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.310  -1.701   0.935  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.330   1.649   0.126  1.00  0.00           H  
HETATM   27  H8  UNL     1      -4.700   2.117  -0.253  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.031  -2.530  -0.335  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4   20
CONECT    4    5    5   10
CONECT    5    6   21
CONECT    6    7    7   22
CONECT    7    8    9
CONECT    9   10   10   23
CONECT   10   24
CONECT   11   12   25
CONECT   12   13   13   19
CONECT   13   14   26
CONECT   14   15   15   27
CONECT   15   16   17
CONECT   17   18   19   19
CONECT   19   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3',4'-Dichlorophenyl)-3-(4'-chlorophenyl)urea	ChEBI
3,4,4'-Trichloro carbanilide	ChEBI
3,4,4'-Trichlorocarbanilide	ChEBI
3,4,4'-Trichlorodiphenylurea	ChEBI
Cutisan	ChEBI
N-(4-Chlorophenyl)-n'-(3,4-dichlorophenyl)urea	ChEBI
Nobacter	ChEBI
Solubacter	ChEBI
TCC	ChEBI
Triclocarbanum	ChEBI
Trichlorocarbanilide	Kegg
Septivon-lavril	HMDB
Trichlorcarban	HMDB
Septivon	HMDB

Chemical Formula

C₁₃H₉Cl₃N₂O

Average Molecular Weight

315.58

Monoisotopic Molecular Weight

313.978046

IUPAC Name

3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)urea

Traditional Name

triclocarban

CAS Registry Number

Not Available

SMILES

ClC1=CC=C(NC(=O)NC2=CC(Cl)=C(Cl)C=C2)C=C1

InChI Identifier

InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)

InChI Key

ICUTUKXCWQYESQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

1,2-dichlorobenzene
Aryl chloride
Aryl halide
Isourea
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

ureas (CHEBI:48347 )
dichlorobenzene (CHEBI:48347 )
monochlorobenzenes (CHEBI:48347 )

Ontology

Not Available

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

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	5.1	ALOGPS
logP	4.93	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.42	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	80.47 m³·mol⁻¹	ChemAxon
Polarizability	28.19 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]+	168.575	30932474
DeepCCS	[M-H]-	166.217	30932474
DeepCCS	[M-2H]-	199.104	30932474
DeepCCS	[M+Na]+	174.668	30932474
AllCCS	[M+H]+	162.9	32859911
AllCCS	[M+H-H2O]+	159.5	32859911
AllCCS	[M+NH4]+	166.0	32859911
AllCCS	[M+Na]+	166.9	32859911
AllCCS	[M-H]-	154.0	32859911
AllCCS	[M+Na-2H]-	153.1	32859911
AllCCS	[M+HCOO]-	152.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triclocarban	ClC1=CC=C(NC(=O)NC2=CC(Cl)=C(Cl)C=C2)C=C1	4125.4	Standard polar	33892256
Triclocarban	ClC1=CC=C(NC(=O)NC2=CC(Cl)=C(Cl)C=C2)C=C1	2547.9	Standard non polar	33892256
Triclocarban	ClC1=CC=C(NC(=O)NC2=CC(Cl)=C(Cl)C=C2)C=C1	3000.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Triclocarban,1TMS,isomer #1	C[Si](C)(C)N(C(=O)NC1=CC=C(Cl)C(Cl)=C1)C1=CC=C(Cl)C=C1	2683.7	Semi standard non polar	33892256
Triclocarban,1TMS,isomer #1	C[Si](C)(C)N(C(=O)NC1=CC=C(Cl)C(Cl)=C1)C1=CC=C(Cl)C=C1	2478.4	Standard non polar	33892256
Triclocarban,1TMS,isomer #1	C[Si](C)(C)N(C(=O)NC1=CC=C(Cl)C(Cl)=C1)C1=CC=C(Cl)C=C1	3359.7	Standard polar	33892256
Triclocarban,1TMS,isomer #2	C[Si](C)(C)N(C(=O)NC1=CC=C(Cl)C=C1)C1=CC=C(Cl)C(Cl)=C1	2659.3	Semi standard non polar	33892256
Triclocarban,1TMS,isomer #2	C[Si](C)(C)N(C(=O)NC1=CC=C(Cl)C=C1)C1=CC=C(Cl)C(Cl)=C1	2495.7	Standard non polar	33892256
Triclocarban,1TMS,isomer #2	C[Si](C)(C)N(C(=O)NC1=CC=C(Cl)C=C1)C1=CC=C(Cl)C(Cl)=C1	3362.9	Standard polar	33892256
Triclocarban,2TMS,isomer #1	C[Si](C)(C)N(C(=O)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C)C1=CC=C(Cl)C=C1	2509.5	Semi standard non polar	33892256
Triclocarban,2TMS,isomer #1	C[Si](C)(C)N(C(=O)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C)C1=CC=C(Cl)C=C1	2423.2	Standard non polar	33892256
Triclocarban,2TMS,isomer #1	C[Si](C)(C)N(C(=O)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C)C1=CC=C(Cl)C=C1	2942.1	Standard polar	33892256
Triclocarban,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NC1=CC=C(Cl)C(Cl)=C1)C1=CC=C(Cl)C=C1	2935.5	Semi standard non polar	33892256
Triclocarban,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NC1=CC=C(Cl)C(Cl)=C1)C1=CC=C(Cl)C=C1	2698.4	Standard non polar	33892256
Triclocarban,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NC1=CC=C(Cl)C(Cl)=C1)C1=CC=C(Cl)C=C1	3361.8	Standard polar	33892256
Triclocarban,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)NC1=CC=C(Cl)C=C1)C1=CC=C(Cl)C(Cl)=C1	2917.0	Semi standard non polar	33892256
Triclocarban,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)NC1=CC=C(Cl)C=C1)C1=CC=C(Cl)C(Cl)=C1	2714.6	Standard non polar	33892256
Triclocarban,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)NC1=CC=C(Cl)C=C1)C1=CC=C(Cl)C(Cl)=C1	3368.6	Standard polar	33892256
Triclocarban,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	2983.5	Semi standard non polar	33892256
Triclocarban,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	2830.9	Standard non polar	33892256
Triclocarban,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C=C1	3082.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Triclocarban GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0900000000-9bbaca4c62706668edcb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0900000000-9bbaca4c62706668edcb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0900000000-7b1368df2f08ebba94cb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0900000000-1e1a66cc3faa0105ec7f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0900000000-327a5c91ff007c309e4a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0900000000-1e1a66cc3faa0105ec7f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-QFT , negative-QTOF	splash10-0a4i-0900000000-68ed903c2c78b374365e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-QFT , negative-QTOF	splash10-0a4i-0900000000-fc03d43145b4d7923be8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-ITFT , positive-QTOF	splash10-03fr-0900000000-b71026cd198f291dd119	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-ITFT , positive-QTOF	splash10-03di-0009000000-9a158e4646b9312b78b3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-ITFT , positive-QTOF	splash10-03di-0906000000-cbc0ac99651dcf244c6c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-ITFT , positive-QTOF	splash10-01t9-0900000000-45e729bb952bf46c6c81	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-ITFT , positive-QTOF	splash10-004i-1900000000-3c0b2116f600b5e42772	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-ITFT , positive-QTOF	splash10-004i-2900000000-7db83ea06645d920fc36	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-ITFT , positive-QTOF	splash10-004i-3900000000-6076de3ccc95186d3083	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-ITFT , positive-QTOF	splash10-03di-0009000000-56e898564ed2199ae328	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-ITFT , positive-QTOF	splash10-03di-0906000000-c0e21ba1862cfe9d1ccf	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-ITFT , positive-QTOF	splash10-01t9-0900000000-7b86cd9e2961f81a1b27	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triclocarban LC-ESI-ITFT , positive-QTOF	splash10-004i-1900000000-5eec05ea41af9b11f73f	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triclocarban 10V, Positive-QTOF	splash10-03di-0309000000-3be2e98c9ef7750792c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triclocarban 20V, Positive-QTOF	splash10-01t9-0902000000-1c808ace80b0268ce17b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triclocarban 40V, Positive-QTOF	splash10-0fbj-2900000000-c88adee828bacd4b3cc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triclocarban 10V, Negative-QTOF	splash10-08i0-0906000000-257177f3c55f1c0c041a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triclocarban 20V, Negative-QTOF	splash10-056r-0901000000-ccabc79038b312b522d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triclocarban 40V, Negative-QTOF	splash10-0a6r-1900000000-9907401390042e03344b	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11155

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7266

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Triclocarban

METLIN ID

Not Available

PubChem Compound

7547

PDB ID

Not Available

ChEBI ID

48347

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1182491

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Triclocarban (HMDB0240702)

MOL for HMDB0240702 (Triclocarban)

3D MOL for HMDB0240702 (Triclocarban)

3D SDF for HMDB0240702 (Triclocarban)

3D-SDF for HMDB0240702 (Triclocarban)

PDB for HMDB0240702 (Triclocarban)

3D PDB for HMDB0240702 (Triclocarban)

SMILES for HMDB0240702 (Triclocarban)

INCHI for HMDB0240702 (Triclocarban)

Structure for HMDB0240702 (Triclocarban)

3D Structure for HMDB0240702 (Triclocarban)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra