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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:52 UTC

Update Date

2020-02-26 21:39:22 UTC

HMDB ID

HMDB0014026

Secondary Accession Numbers

HMDB14026

Metabolite Identification

Common Name

p-Chlorobenzene sulfonyl urea

Description

p-Chlorobenzene sulfonyl urea is only found in individuals that have used or taken Chlorpropamide.p-Chlorobenzene sulfonyl urea is a metabolite of Chlorpropamide. P-chlorobenzene sulfonyl urea belongs to the family of Benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Structure

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

  Mrv0541 11231310002D          

 14 14  0  0  0  0            999 V2000
    8.4167   -6.5048    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4167   -3.2042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5917   -3.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2418   -3.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459   -2.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167   -2.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1312   -1.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167   -4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1312   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1312   -4.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023   -4.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1312   -5.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023   -5.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167   -5.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014026

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7ClN2O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,(H3,9,10,11)

> <INCHI_KEY>
AZEPYUPSYWCRBG-UHFFFAOYSA-N

> <FORMULA>
C7H7ClN2O3S

> <MOLECULAR_WEIGHT>
234.66

> <EXACT_MASS>
233.986590497

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.67572603227857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-chlorobenzenesulfonyl)urea

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.8383840339999998

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.12141997137737

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.383487962704327

> <JCHEM_POLAR_SURFACE_AREA>
89.26

> <JCHEM_REFRACTIVITY>
51.26330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chlorobenzenesulfonylurea

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-NOV-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-13         0                                  
HETATM    1 Cl   UNK     0      15.711 -12.142   0.000  0.00  0.00          Cl+0
HETATM    2  S   UNK     0      15.711  -5.981   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      14.171  -5.981   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      17.251  -5.981   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      18.379  -4.441   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      15.711  -4.441   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      17.045  -2.131   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      15.711  -7.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.045  -3.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.045  -8.292   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.378  -8.292   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.045  -9.832   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.378  -9.832   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.711 -10.602   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2    3    4    6    8                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    9                                                            
CONECT    6    2    9                                                       
CONECT    7    9                                                            
CONECT    8    2   10   11                                                  
CONECT    9    5    6    7                                                  
CONECT   10    8   12                                                       
CONECT   11    8   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   14                                                       
CONECT   14    1   12   13                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
p-Chlorobenzene sulphonyl urea	Generator
Para-chlorobenzene-sulfonylurea	HMDB
4-Chlorobenzenesulfonylurea	HMDB
N-(4-Chlorobenzenesulfonyl)carbamimidate	HMDB
N-(4-Chlorobenzenesulphonyl)carbamimidate	HMDB
N-(4-Chlorobenzenesulphonyl)carbamimidic acid	HMDB

Chemical Formula

C₇H₇ClN₂O₃S

Average Molecular Weight

234.66

Monoisotopic Molecular Weight

233.986590497

IUPAC Name

(4-chlorobenzenesulfonyl)urea

Traditional Name

4-chlorobenzenesulfonylurea

CAS Registry Number

Not Available

SMILES

NC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C7H7ClN2O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,(H3,9,10,11)

InChI Key

AZEPYUPSYWCRBG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Chlorobenzene
Halobenzene
Sulfonylurea
Aryl chloride
Aryl halide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carbonic acid derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Organ

Liver (HMDB: HMDB0014026)
Kidney (HMDB: HMDB0014026)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0014026)

Source

Endogenous

Endogenous (HMDB: HMDB0014026)

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
Water Solubility	0.77 g/L	ALOGPS
logP	0.95	ALOGPS
logP	0.84	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.26 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	51.26 m³·mol⁻¹	ChemAxon
Polarizability	20.68 Å³	ChemAxon
Number of Rings	1	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]+	145.73	30932474
DeepCCS	[M-H]-	143.334	30932474
DeepCCS	[M-2H]-	176.476	30932474
DeepCCS	[M+Na]+	151.642	30932474
AllCCS	[M+H]+	147.7	32859911
AllCCS	[M+H-H2O]+	143.9	32859911
AllCCS	[M+NH4]+	151.2	32859911
AllCCS	[M+Na]+	152.2	32859911
AllCCS	[M-H]-	142.0	32859911
AllCCS	[M+Na-2H]-	142.6	32859911
AllCCS	[M+HCOO]-	143.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
p-Chlorobenzene sulfonyl urea	NC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1	3248.3	Standard polar	33892256
p-Chlorobenzene sulfonyl urea	NC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1	1506.5	Standard non polar	33892256
p-Chlorobenzene sulfonyl urea	NC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1	2109.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
p-Chlorobenzene sulfonyl urea,1TMS,isomer #1	C[Si](C)(C)NC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1	2120.8	Semi standard non polar	33892256
p-Chlorobenzene sulfonyl urea,1TMS,isomer #1	C[Si](C)(C)NC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1	2050.6	Standard non polar	33892256
p-Chlorobenzene sulfonyl urea,1TMS,isomer #1	C[Si](C)(C)NC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1	3235.4	Standard polar	33892256
p-Chlorobenzene sulfonyl urea,1TMS,isomer #2	C[Si](C)(C)N(C(N)=O)S(=O)(=O)C1=CC=C(Cl)C=C1	1993.1	Semi standard non polar	33892256
p-Chlorobenzene sulfonyl urea,1TMS,isomer #2	C[Si](C)(C)N(C(N)=O)S(=O)(=O)C1=CC=C(Cl)C=C1	2039.3	Standard non polar	33892256
p-Chlorobenzene sulfonyl urea,1TMS,isomer #2	C[Si](C)(C)N(C(N)=O)S(=O)(=O)C1=CC=C(Cl)C=C1	3441.0	Standard polar	33892256
p-Chlorobenzene sulfonyl urea,2TMS,isomer #1	C[Si](C)(C)N(C(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C	2147.4	Semi standard non polar	33892256
p-Chlorobenzene sulfonyl urea,2TMS,isomer #1	C[Si](C)(C)N(C(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C	2287.0	Standard non polar	33892256
p-Chlorobenzene sulfonyl urea,2TMS,isomer #1	C[Si](C)(C)N(C(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C	2903.6	Standard polar	33892256
p-Chlorobenzene sulfonyl urea,2TMS,isomer #2	C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1	2082.1	Semi standard non polar	33892256
p-Chlorobenzene sulfonyl urea,2TMS,isomer #2	C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1	2175.4	Standard non polar	33892256
p-Chlorobenzene sulfonyl urea,2TMS,isomer #2	C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1	2914.4	Standard polar	33892256
p-Chlorobenzene sulfonyl urea,3TMS,isomer #1	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C	2122.6	Semi standard non polar	33892256
p-Chlorobenzene sulfonyl urea,3TMS,isomer #1	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C	2435.4	Standard non polar	33892256
p-Chlorobenzene sulfonyl urea,3TMS,isomer #1	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C	2642.5	Standard polar	33892256
p-Chlorobenzene sulfonyl urea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1	2395.2	Semi standard non polar	33892256
p-Chlorobenzene sulfonyl urea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1	2320.3	Standard non polar	33892256
p-Chlorobenzene sulfonyl urea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1	3231.8	Standard polar	33892256
p-Chlorobenzene sulfonyl urea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=O)S(=O)(=O)C1=CC=C(Cl)C=C1	2281.1	Semi standard non polar	33892256
p-Chlorobenzene sulfonyl urea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=O)S(=O)(=O)C1=CC=C(Cl)C=C1	2262.0	Standard non polar	33892256
p-Chlorobenzene sulfonyl urea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=O)S(=O)(=O)C1=CC=C(Cl)C=C1	3474.0	Standard polar	33892256
p-Chlorobenzene sulfonyl urea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2586.3	Semi standard non polar	33892256
p-Chlorobenzene sulfonyl urea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2738.0	Standard non polar	33892256
p-Chlorobenzene sulfonyl urea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2895.0	Standard polar	33892256
p-Chlorobenzene sulfonyl urea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1	2570.3	Semi standard non polar	33892256
p-Chlorobenzene sulfonyl urea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1	2649.3	Standard non polar	33892256
p-Chlorobenzene sulfonyl urea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1	2981.3	Standard polar	33892256
p-Chlorobenzene sulfonyl urea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2842.5	Semi standard non polar	33892256
p-Chlorobenzene sulfonyl urea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	3131.6	Standard non polar	33892256
p-Chlorobenzene sulfonyl urea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2824.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - p-Chlorobenzene sulfonyl urea GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-5910000000-5741dd5f42e9b92bc9c3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Chlorobenzene sulfonyl urea 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Chlorobenzene sulfonyl urea 10V, Positive-QTOF	splash10-000x-0970000000-b8afbc3c58f2194c2cec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Chlorobenzene sulfonyl urea 20V, Positive-QTOF	splash10-0006-5950000000-7cb606c6208af3e67ecf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Chlorobenzene sulfonyl urea 40V, Positive-QTOF	splash10-03di-2910000000-5229902bfe69fc213400	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Chlorobenzene sulfonyl urea 10V, Negative-QTOF	splash10-001r-1790000000-f44d02fd9ed2aacf463e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Chlorobenzene sulfonyl urea 20V, Negative-QTOF	splash10-000i-1900000000-625beec49637d6d51028	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Chlorobenzene sulfonyl urea 40V, Negative-QTOF	splash10-004i-9200000000-e4e12e0078719f90aaf2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Chlorobenzene sulfonyl urea 10V, Positive-QTOF	splash10-006x-0920000000-4ca4deb4186501c2cb91	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Chlorobenzene sulfonyl urea 20V, Positive-QTOF	splash10-03di-0900000000-d1635b20a72b14fdca49	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Chlorobenzene sulfonyl urea 40V, Positive-QTOF	splash10-03k9-0900000000-c9347a7d498591f0393d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Chlorobenzene sulfonyl urea 10V, Negative-QTOF	splash10-0019-0980000000-5459a400b6c036cbc17a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Chlorobenzene sulfonyl urea 20V, Negative-QTOF	splash10-000i-2900000000-7c157cc5950bd7561764	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Chlorobenzene sulfonyl urea 40V, Negative-QTOF	splash10-001i-9000000000-2d3a9f34e3dd2a66f16a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	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

81041

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

89785

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

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Showing metabocard for p-Chlorobenzene sulfonyl urea (HMDB0014026)

MOL for HMDB0014026 (p-Chlorobenzene sulfonyl urea)

3D MOL for HMDB0014026 (p-Chlorobenzene sulfonyl urea)

3D SDF for HMDB0014026 (p-Chlorobenzene sulfonyl urea)

3D-SDF for HMDB0014026 (p-Chlorobenzene sulfonyl urea)

PDB for HMDB0014026 (p-Chlorobenzene sulfonyl urea)

3D PDB for HMDB0014026 (p-Chlorobenzene sulfonyl urea)

SMILES for HMDB0014026 (p-Chlorobenzene sulfonyl urea)

INCHI for HMDB0014026 (p-Chlorobenzene sulfonyl urea)

Structure for HMDB0014026 (p-Chlorobenzene sulfonyl urea)

3D Structure for HMDB0014026 (p-Chlorobenzene sulfonyl urea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra