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Showing metabocard for 1-(3,4-Dichlorophenyl)urea (HMDB0243790)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:01:08 UTC
Update Date2021-09-26 22:51:05 UTC
HMDB IDHMDB0243790
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-(3,4-Dichlorophenyl)urea
Description1-(3,4-Dichlorophenyl)urea belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. 1-(3,4-Dichlorophenyl)urea is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 1-(3,4-Dichlorophenyl)urea. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(3,4-dichlorophenyl)urea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(3,4-Dichlorophenyl)urea 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243790 (1-(3,4-Dichlorophenyl)urea)


  Mrv1533004251510192D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 N   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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
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3D MOL for HMDB0243790 (1-(3,4-Dichlorophenyl)urea)

HMDB0243790
     RDKit          3D
1-(3,4-Dichlorophenyl)urea
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.7076   -0.3306   -0.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -0.4175   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -1.0102   -1.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    0.1294    0.3429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    0.1243    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8313    0.7409    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    0.7821    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    0.1993    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6102    0.2878    0.0575 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382   -0.4087   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -1.1483   -2.2518 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -0.4445   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -1.1931   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805    0.5294    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    0.6165    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    1.1980    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624    1.2818    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.9366   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
 12 18  1  0
M  END
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3D SDF for HMDB0243790 (1-(3,4-Dichlorophenyl)urea)


  Mrv1533004251510192D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 N   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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243790

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)NC1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)

> <INCHI_KEY>
CYESCLHCWJKRKM-UHFFFAOYSA-N

> <FORMULA>
C7H6Cl2N2O

> <MOLECULAR_WEIGHT>
205.04

> <EXACT_MASS>
203.9857182

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
18.27674219021917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.085500002333333

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.453630903847017

> <JCHEM_PKA_STRONGEST_BASIC>
-3.626157216341008

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
49.207300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4-dichlorophenyl)urea

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0243790 (1-(3,4-Dichlorophenyl)urea)

HMDB0243790
     RDKit          3D
1-(3,4-Dichlorophenyl)urea
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.7076   -0.3306   -0.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -0.4175   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -1.0102   -1.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    0.1294    0.3429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    0.1243    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8313    0.7409    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    0.7821    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    0.1993    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6102    0.2878    0.0575 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382   -0.4087   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -1.1483   -2.2518 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -0.4445   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -1.1931   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805    0.5294    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    0.6165    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    1.1980    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624    1.2818    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.9366   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
 12 18  1  0
M  END
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PDB for HMDB0243790 (1-(3,4-Dichlorophenyl)urea)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0243790 (1-(3,4-Dichlorophenyl)urea)

COMPND    HMDB0243790
HETATM    1  N1  UNL     1       3.708  -0.331  -0.226  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.315  -0.418  -0.506  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.009  -1.010  -1.552  1.00  0.00           O  
HETATM    4  N2  UNL     1       1.351   0.129   0.343  1.00  0.00           N  
HETATM    5  C2  UNL     1      -0.051   0.124   0.203  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.831   0.741   1.189  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.210   0.782   1.130  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.867   0.199   0.069  1.00  0.00           C  
HETATM    9 CL1  UNL     1      -4.610   0.288   0.058  1.00  0.00          CL  
HETATM   10  C6  UNL     1      -2.138  -0.409  -0.907  1.00  0.00           C  
HETATM   11 CL2  UNL     1      -2.943  -1.148  -2.252  1.00  0.00          CL  
HETATM   12  C7  UNL     1      -0.732  -0.444  -0.837  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.291  -1.193  -0.347  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.181   0.529   0.088  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.769   0.616   1.218  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.297   1.198   2.023  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.762   1.282   1.937  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.182  -0.937  -1.630  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3    3    4
CONECT    4    5   15
CONECT    5    6    6   12
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9   10
CONECT   10   11   12   12
CONECT   12   18
END
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SMILES for HMDB0243790 (1-(3,4-Dichlorophenyl)urea)

NC(=O)NC1=CC=C(Cl)C(Cl)=C1
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INCHI for HMDB0243790 (1-(3,4-Dichlorophenyl)urea)

InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-(3,4-Dichlorophenyl)ureaChEBI
3,4-DichlorophenylureaHMDB
Chemical FormulaC7H6Cl2N2O
Average Molecular Weight205.04
Monoisotopic Molecular Weight203.9857182
IUPAC Name(3,4-dichlorophenyl)urea
Traditional Name(3,4-dichlorophenyl)urea
CAS Registry NumberNot Available
SMILES
NC(=O)NC1=CC=C(Cl)C(Cl)=C1
InChI Identifier
InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
InChI KeyCYESCLHCWJKRKM-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 1,2-dichlorobenzene
  • Aryl halide
  • Aryl chloride
  • Isourea
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Imine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.35ALOGPS
logP2.09ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)13.45ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area55.12 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.21 m³·mol⁻¹ChemAxon
Polarizability18.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+140.63530932474
DeepCCS[M-H]-137.730932474
DeepCCS[M-2H]-174.63930932474
DeepCCS[M+Na]+150.17730932474
AllCCS[M+H]+141.032859911
AllCCS[M+H-H2O]+137.132859911
AllCCS[M+NH4]+144.632859911
AllCCS[M+Na]+145.632859911
AllCCS[M-H]-134.032859911
AllCCS[M+Na-2H]-135.132859911
AllCCS[M+HCOO]-136.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(3,4-Dichlorophenyl)ureaNC(=O)NC1=CC=C(Cl)C(Cl)=C13461.6Standard polar33892256
1-(3,4-Dichlorophenyl)ureaNC(=O)NC1=CC=C(Cl)C(Cl)=C11675.2Standard non polar33892256
1-(3,4-Dichlorophenyl)ureaNC(=O)NC1=CC=C(Cl)C(Cl)=C12065.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-(3,4-Dichlorophenyl)urea,1TMS,isomer #1C[Si](C)(C)NC(=O)NC1=CC=C(Cl)C(Cl)=C12017.8Semi standard non polar33892256
1-(3,4-Dichlorophenyl)urea,1TMS,isomer #1C[Si](C)(C)NC(=O)NC1=CC=C(Cl)C(Cl)=C11868.0Standard non polar33892256
1-(3,4-Dichlorophenyl)urea,1TMS,isomer #1C[Si](C)(C)NC(=O)NC1=CC=C(Cl)C(Cl)=C12772.5Standard polar33892256
1-(3,4-Dichlorophenyl)urea,1TMS,isomer #2C[Si](C)(C)N(C(N)=O)C1=CC=C(Cl)C(Cl)=C11876.0Semi standard non polar33892256
1-(3,4-Dichlorophenyl)urea,1TMS,isomer #2C[Si](C)(C)N(C(N)=O)C1=CC=C(Cl)C(Cl)=C11830.3Standard non polar33892256
1-(3,4-Dichlorophenyl)urea,1TMS,isomer #2C[Si](C)(C)N(C(N)=O)C1=CC=C(Cl)C(Cl)=C12676.3Standard polar33892256
1-(3,4-Dichlorophenyl)urea,2TMS,isomer #1C[Si](C)(C)N(C(=O)NC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C2041.4Semi standard non polar33892256
1-(3,4-Dichlorophenyl)urea,2TMS,isomer #1C[Si](C)(C)N(C(=O)NC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C1961.0Standard non polar33892256
1-(3,4-Dichlorophenyl)urea,2TMS,isomer #1C[Si](C)(C)N(C(=O)NC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C2472.6Standard polar33892256
1-(3,4-Dichlorophenyl)urea,2TMS,isomer #2C[Si](C)(C)NC(=O)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C1885.1Semi standard non polar33892256
1-(3,4-Dichlorophenyl)urea,2TMS,isomer #2C[Si](C)(C)NC(=O)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C1908.4Standard non polar33892256
1-(3,4-Dichlorophenyl)urea,2TMS,isomer #2C[Si](C)(C)NC(=O)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C2176.5Standard polar33892256
1-(3,4-Dichlorophenyl)urea,3TMS,isomer #1C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C(Cl)=C11975.9Semi standard non polar33892256
1-(3,4-Dichlorophenyl)urea,3TMS,isomer #1C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C(Cl)=C12069.4Standard non polar33892256
1-(3,4-Dichlorophenyl)urea,3TMS,isomer #1C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(Cl)C(Cl)=C12061.0Standard polar33892256
1-(3,4-Dichlorophenyl)urea,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC1=CC=C(Cl)C(Cl)=C12298.5Semi standard non polar33892256
1-(3,4-Dichlorophenyl)urea,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC1=CC=C(Cl)C(Cl)=C12065.2Standard non polar33892256
1-(3,4-Dichlorophenyl)urea,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC1=CC=C(Cl)C(Cl)=C12729.0Standard polar33892256
1-(3,4-Dichlorophenyl)urea,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(N)=O)C1=CC=C(Cl)C(Cl)=C12103.7Semi standard non polar33892256
1-(3,4-Dichlorophenyl)urea,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(N)=O)C1=CC=C(Cl)C(Cl)=C12052.7Standard non polar33892256
1-(3,4-Dichlorophenyl)urea,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(N)=O)C1=CC=C(Cl)C(Cl)=C12719.4Standard polar33892256
1-(3,4-Dichlorophenyl)urea,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C2501.2Semi standard non polar33892256
1-(3,4-Dichlorophenyl)urea,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C2371.7Standard non polar33892256
1-(3,4-Dichlorophenyl)urea,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C2504.7Standard polar33892256
1-(3,4-Dichlorophenyl)urea,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C2374.7Semi standard non polar33892256
1-(3,4-Dichlorophenyl)urea,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C2365.6Standard non polar33892256
1-(3,4-Dichlorophenyl)urea,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C2368.8Standard polar33892256
1-(3,4-Dichlorophenyl)urea,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C(Cl)=C12674.6Semi standard non polar33892256
1-(3,4-Dichlorophenyl)urea,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C(Cl)=C12643.2Standard non polar33892256
1-(3,4-Dichlorophenyl)urea,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(Cl)C(Cl)=C12387.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(3,4-Dichlorophenyl)urea GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-8910000000-5af581d5f2a04a238c5f2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(3,4-Dichlorophenyl)urea GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 20V, Negative-QTOFsplash10-0bt9-0900000000-926563fe0358c742474f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 10V, Positive-QTOFsplash10-0zfr-0190000000-f9c89f023562e98cc5282021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 20V, Positive-QTOFsplash10-01t9-0910000000-ee81f9856cf471578f742021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 10V, Negative-QTOFsplash10-0pb9-0920000000-ccde15d6e95f6fa0d2732021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 40V, Positive-QTOFsplash10-004i-0900000000-6bcb2ed16502bb1282662021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 10V, Negative-QTOFsplash10-0bt9-0900000000-ad537bc1975e0405f4502021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 20V, Negative-QTOFsplash10-0bt9-0900000000-14a7e2400c1dac1811082021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 30V, Positive-QTOFsplash10-004i-0900000000-d6537b9d943403b6328b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 20V, Positive-QTOFsplash10-01t9-0910000000-49617bbd04956fe105e82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 45V, Negative-QTOFsplash10-0a4i-0900000000-e04826c1592c7b8520732021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 30V, Negative-QTOFsplash10-0a4i-0900000000-613f87fee6543ad393d42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 30V, Positive-QTOFsplash10-004i-0900000000-2f56dbe61ac7337fa50a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 30V, Negative-QTOFsplash10-0bt9-0900000000-d00452c6234990f96b222021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 10V, Positive-QTOFsplash10-0zfr-0190000000-148ca2038cebe9e28edc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 50V, Positive-QTOFsplash10-004i-0900000000-3a5fb9946918588af6492021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 15V, Negative-QTOFsplash10-0a4i-0900000000-6558195fc2c31a59bd462021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 50V, Positive-QTOFsplash10-004i-0900000000-1fb64c44b858921302c12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 75V, Positive-QTOFsplash10-004i-0900000000-3049724ab90e46dffac32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 35V, Positive-QTOFsplash10-03di-0900000000-5fecb197ce07089611192021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 10V, Positive-QTOFsplash10-0udi-0490000000-19f8180fcf40069a4b982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 20V, Positive-QTOFsplash10-03di-0920000000-cc2df6dda75535e665df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 40V, Positive-QTOFsplash10-01px-3900000000-51c45409bf570751fcec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 10V, Negative-QTOFsplash10-0a4i-4920000000-31aacdd0c5006f28690e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 20V, Negative-QTOFsplash10-0a4i-3900000000-732a9c35aab3cb5ae2e82016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3,4-Dichlorophenyl)urea 40V, Negative-QTOFsplash10-052f-9700000000-4c930fa9ed2209c351cc2016-08-04Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID15972
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16854
PDB IDNot Available
ChEBI ID83464
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (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. [PubMed:31557052 ]