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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:25:13 UTC

Update Date

2021-09-26 23:00:42 UTC

HMDB ID

HMDB0249677

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carisbamate

Description

JNJ 10234094 belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review a significant number of articles have been published on JNJ 10234094. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carisbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carisbamate 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


  Mrv1652309112108252D          

 14 14  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   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
   -0.0000    0.8250    0.0000 C   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
    2.1434    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
    3.5724    1.2375    0.0000 O   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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249677

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)OCC(O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H10ClNO3/c10-7-4-2-1-3-6(7)8(12)5-14-9(11)13/h1-4,8,12H,5H2,(H2,11,13)

> <INCHI_KEY>
OLBWFRRUHYQABZ-UHFFFAOYSA-N

> <FORMULA>
C9H10ClNO3

> <MOLECULAR_WEIGHT>
215.63

> <EXACT_MASS>
215.0349209

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.392235054409326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-2-hydroxyethyl carbamate

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.287185659666667

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.819541021486444

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.425775207868238

> <JCHEM_PKA_STRONGEST_BASIC>
-3.474814054632615

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
51.4694

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-chlorophenyl)-2-hydroxyethyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7                                                            
CONECT   14    4                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Carisbamic acid	Generator

Chemical Formula

C₉H₁₀ClNO₃

Average Molecular Weight

215.63

Monoisotopic Molecular Weight

215.0349209

IUPAC Name

2-(2-chlorophenyl)-2-hydroxyethyl carbamate

Traditional Name

2-(2-chlorophenyl)-2-hydroxyethyl carbamate

CAS Registry Number

Not Available

SMILES

NC(=O)OCC(O)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C9H10ClNO3/c10-7-4-2-1-3-6(7)8(12)5-14-9(11)13/h1-4,8,12H,5H2,(H2,11,13)

InChI Key

OLBWFRRUHYQABZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Chlorobenzene
Aryl chloride
Aryl halide
Carbamic acid ester
Secondary alcohol
Alcohol
Aromatic alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen 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: 31557052)

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	0.94	ALOGPS
logP	1.29	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	13.43	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.47 m³·mol⁻¹	ChemAxon
Polarizability	20.39 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]+	139.853	30932474
DeepCCS	[M-H]-	137.458	30932474
DeepCCS	[M-2H]-	172.763	30932474
DeepCCS	[M+Na]+	147.222	30932474
AllCCS	[M+H]+	145.1	32859911
AllCCS	[M+H-H2O]+	141.2	32859911
AllCCS	[M+NH4]+	148.8	32859911
AllCCS	[M+Na]+	149.9	32859911
AllCCS	[M-H]-	142.9	32859911
AllCCS	[M+Na-2H]-	143.5	32859911
AllCCS	[M+HCOO]-	144.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carisbamate	NC(=O)OCC(O)C1=CC=CC=C1Cl	3005.5	Standard polar	33892256
Carisbamate	NC(=O)OCC(O)C1=CC=CC=C1Cl	1837.9	Standard non polar	33892256
Carisbamate	NC(=O)OCC(O)C1=CC=CC=C1Cl	1892.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carisbamate,2TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(O[Si](C)(C)C)C1=CC=CC=C1Cl	1901.0	Semi standard non polar	33892256
Carisbamate,2TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(O[Si](C)(C)C)C1=CC=CC=C1Cl	1918.2	Standard non polar	33892256
Carisbamate,2TMS,isomer #1	C[Si](C)(C)NC(=O)OCC(O[Si](C)(C)C)C1=CC=CC=C1Cl	2329.5	Standard polar	33892256
Carisbamate,2TMS,isomer #2	C[Si](C)(C)N(C(=O)OCC(O)C1=CC=CC=C1Cl)[Si](C)(C)C	1980.8	Semi standard non polar	33892256
Carisbamate,2TMS,isomer #2	C[Si](C)(C)N(C(=O)OCC(O)C1=CC=CC=C1Cl)[Si](C)(C)C	1981.8	Standard non polar	33892256
Carisbamate,2TMS,isomer #2	C[Si](C)(C)N(C(=O)OCC(O)C1=CC=CC=C1Cl)[Si](C)(C)C	2458.5	Standard polar	33892256
Carisbamate,3TMS,isomer #1	C[Si](C)(C)OC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1Cl	1988.5	Semi standard non polar	33892256
Carisbamate,3TMS,isomer #1	C[Si](C)(C)OC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1Cl	2037.4	Standard non polar	33892256
Carisbamate,3TMS,isomer #1	C[Si](C)(C)OC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1Cl	2187.2	Standard polar	33892256
Carisbamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1Cl	2355.9	Semi standard non polar	33892256
Carisbamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1Cl	2317.2	Standard non polar	33892256
Carisbamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OCC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1Cl	2545.7	Standard polar	33892256
Carisbamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)OCC(O)C1=CC=CC=C1Cl)[Si](C)(C)C(C)(C)C	2412.4	Semi standard non polar	33892256
Carisbamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)OCC(O)C1=CC=CC=C1Cl)[Si](C)(C)C(C)(C)C	2389.2	Standard non polar	33892256
Carisbamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)OCC(O)C1=CC=CC=C1Cl)[Si](C)(C)C(C)(C)C	2566.1	Standard polar	33892256
Carisbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1Cl	2639.2	Semi standard non polar	33892256
Carisbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1Cl	2587.6	Standard non polar	33892256
Carisbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1Cl	2502.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carisbamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1900000000-7302124fbae9bd90bb56	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carisbamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carisbamate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carisbamate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carisbamate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carisbamate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - Carisbamate 10V, Positive-QTOF	splash10-066u-1960000000-d5dbfa83211c7f92c3ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carisbamate 20V, Positive-QTOF	splash10-052u-1900000000-1ea3e8d99d4f66819527	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carisbamate 40V, Positive-QTOF	splash10-03di-1900000000-42a65a33f09e44762da3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carisbamate 10V, Negative-QTOF	splash10-03di-1910000000-a1ec5e0362c0165e800f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carisbamate 20V, Negative-QTOF	splash10-0006-9000000000-b037312f44503cf3ba35	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carisbamate 40V, Negative-QTOF	splash10-0006-9000000000-1110a65f8da4691ce978	2021-10-12	Wishart Lab	View Spectrum

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

8140075

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9964482

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 Carisbamate (HMDB0249677)

MOL for HMDB0249677 (Carisbamate)

3D MOL for HMDB0249677 (Carisbamate)

3D SDF for HMDB0249677 (Carisbamate)

3D-SDF for HMDB0249677 (Carisbamate)

PDB for HMDB0249677 (Carisbamate)

3D PDB for HMDB0249677 (Carisbamate)

SMILES for HMDB0249677 (Carisbamate)

INCHI for HMDB0249677 (Carisbamate)

Structure for HMDB0249677 (Carisbamate)

3D Structure for HMDB0249677 (Carisbamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra