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Showing metabocard for o-Cresol (HMDB0002055)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:34 UTC
Update Date2023-02-21 17:16:06 UTC
HMDB IDHMDB0002055
Secondary Accession Numbers
  • HMDB02055
Metabolite Identification
Common Nameo-Cresol
Descriptiono-Cresol is a minor urinary metabolite of toluene, O-cresol is a cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite. It is widely used chemical with neurotoxicological properties (PMID:15687000 ). o-Cresol is used commercially as a disinfectant. Exposure may occur by inhalation, by cutaneous adsorption or by oral ingestion. o-Cresol denature and precipitate cellular proteins and thus may rapidly cause poisoning. o-Cresol is metabolized by conjugation and oxidation. Ingestion of o-Cresol cause intense burning of mouth and throat, followed by marked abdominal pain and distress. The minimum lethal dose of cresol by mouth is about 2 g (PMID 15040915 ). o-Cresol is a microbial metabolite that can be found in Pseudomonas. Besides, o-Cresol is one of the chemical compounds found in castoreum. This compound is gathered from the beaver's castor glands and found in the white cedar consumed by the beavers. Together with many other compounds, o-cresol is traditionally extracted from coal tar, the volatile materials obtained in the production of coke from coal. A similar source material is petroleum residues. These residue contains a few percent by weight of phenol and isomeric cresols. In addition to the materials derived from these natural sources, about two thirds of the Western world's supply is produced by methylation of phenol using methanol.
Structure
Data?1676999766
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002055 (o-Cresol)


  Mrv1652304272018562D          

  8  8  0  0  0  0            999 V2000
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0002055 (o-Cresol)

HMDB0002055
     RDKit          3D
o-Cresol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.1467   -0.3095   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -0.2667   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -1.3845   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -1.3348   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -0.1203    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    1.0238    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506    0.9324    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    2.0661    0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565    0.2585    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -1.3772   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    0.1634   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -2.3728   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -2.2091   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.0208    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    2.0028    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    2.9486    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
M  END
Download

3D SDF for HMDB0002055 (o-Cresol)


  Mrv1652304272018562D          

  8  8  0  0  0  0            999 V2000
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002055

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

> <INCHI_KEY>
QWVGKYWNOKOFNN-UHFFFAOYSA-N

> <FORMULA>
C7H8O

> <MOLECULAR_WEIGHT>
108.1378

> <EXACT_MASS>
108.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.831786386924053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylphenol

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.1831018836666667

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.37449852812061

> <JCHEM_PKA_STRONGEST_BASIC>
-5.462420484988653

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.0801

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-cresol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0002055 (o-Cresol)

HMDB0002055
     RDKit          3D
o-Cresol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.1467   -0.3095   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -0.2667   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -1.3845   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -1.3348   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -0.1203    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    1.0238    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506    0.9324    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    2.0661    0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565    0.2585    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -1.3772   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    0.1634   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -2.3728   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -2.2091   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.0208    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    2.0028    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    2.9486    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
M  END
Download

PDB for HMDB0002055 (o-Cresol)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    1    4    7                                                  
CONECT    7    5    6    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0002055 (o-Cresol)

COMPND    HMDB0002055
HETATM    1  C1  UNL     1      -2.147  -0.309  -0.190  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.683  -0.267  -0.078  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.111  -1.384  -0.186  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.478  -1.335  -0.081  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.082  -0.120   0.142  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.320   1.024   0.256  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.051   0.932   0.144  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.854   2.066   0.254  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.657   0.258   0.605  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.486  -1.377  -0.246  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.427   0.163  -1.175  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.329  -2.373  -0.364  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.103  -2.209  -0.165  1.00  0.00           H  
HETATM   14  H6  UNL     1       3.175  -0.021   0.235  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.760   2.003   0.432  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.397   2.949   0.417  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    7
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8
CONECT    8   16
END
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SMILES for HMDB0002055 (o-Cresol)

CC1=CC=CC=C1O
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INCHI for HMDB0002055 (o-Cresol)

InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Hydroxy-2-methylbenzeneChEBI
2-CresolChEBI
2-Hydroxy-1-methylbenzeneChEBI
2-HydroxytolueneChEBI
O-Cresylic acidChEBI
O-KresolChEBI
O-MethylphenolChEBI
Ortho-cresolChEBI
OrthocresolChEBI
O-CresylateGenerator
1-Methyl-2-hydroxybenzeneHMDB
2-MethylphenolHMDB, MeSH
O-HydroxytolueneHMDB
O-MethylphenylolHMDB
O-OxytolueneHMDB
O-ToluolHMDB
2-Cresol, potassium saltMeSH, HMDB
2-Cresol, ammonium saltMeSH, HMDB
2-Cresol, sodium saltMeSH, HMDB
Chemical FormulaC7H8O
Average Molecular Weight108.1378
Monoisotopic Molecular Weight108.057514878
IUPAC Name2-methylphenol
Traditional Nameo-cresol
CAS Registry Number95-48-7
SMILES
CC1=CC=CC=C1O
InChI Identifier
InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
InChI KeyQWVGKYWNOKOFNN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassCresols
Direct ParentOrtho cresols
Alternative Parents
Substituents
  • O-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Environmental roleBiological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point29.8 °CNot Available
Boiling Point191.00 to 192.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility25.9 mg/mL at 25 °CNot Available
LogP1.95HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility27.5 g/LALOGPS
logP1.89ALOGPS
logP2.18ChemAxon
logS-0.59ALOGPS
pKa (Strongest Acidic)10.37ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.08 m³·mol⁻¹ChemAxon
Polarizability11.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+120.10631661259
DarkChem[M-H]-117.28531661259
DeepCCS[M+H]+124.9330932474
DeepCCS[M-H]-122.97430932474
DeepCCS[M-2H]-158.56230932474
DeepCCS[M+Na]+133.16530932474
AllCCS[M+H]+119.132859911
AllCCS[M+H-H2O]+114.132859911
AllCCS[M+NH4]+123.932859911
AllCCS[M+Na]+125.232859911
AllCCS[M-H]-117.432859911
AllCCS[M+Na-2H]-119.932859911
AllCCS[M+HCOO]-122.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
o-CresolCC1=CC=CC=C1O1980.5Standard polar33892256
o-CresolCC1=CC=CC=C1O970.7Standard non polar33892256
o-CresolCC1=CC=CC=C1O1049.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
o-Cresol,1TMS,isomer #1CC1=CC=CC=C1O[Si](C)(C)C1123.1Semi standard non polar33892256
o-Cresol,1TBDMS,isomer #1CC1=CC=CC=C1O[Si](C)(C)C(C)(C)C1376.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - o-Cresol EI-B (Non-derivatized)splash10-0a6r-9600000000-5a01d451557a1b35332a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Cresol EI-B (Non-derivatized)splash10-0pbi-9200000000-be9e6e56af8374e66beb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Cresol EI-B (Non-derivatized)splash10-0a4i-7900000000-c8eb63e9fe9da99fda0f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Cresol GC-EI-TOF (Non-derivatized)splash10-00ko-5900000000-cef3087dea0c431cce4b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Cresol EI-B (Non-derivatized)splash10-0a6r-9600000000-5a01d451557a1b35332a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Cresol EI-B (Non-derivatized)splash10-0pbi-9200000000-be9e6e56af8374e66beb2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Cresol EI-B (Non-derivatized)splash10-0a4i-7900000000-c8eb63e9fe9da99fda0f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Cresol GC-EI-TOF (Non-derivatized)splash10-00ko-5900000000-cef3087dea0c431cce4b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Cresol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-6900000000-7ba7c816e0edce6b772f2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Cresol GC-MS (1 TMS) - 70eV, Positivesplash10-06di-7900000000-db9d20fae81c588496fe2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Cresol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Cresol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-9800000000-c390212681445a7e27272014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - o-Cresol Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0a4i-5900000000-c7d0037b6de77737b7e42012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - o-Cresol Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0006-9000000000-151af99851311002a3fa2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - o-Cresol Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-03y3-9000000000-260e2bcf6f7dca1a3c9c2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - o-Cresol EI-B (VARIAN MAT-44) , Positive-QTOFsplash10-0a6r-9600000000-ac87a40c538d227b69152012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - o-Cresol EI-B (HITACHI RMU-6L) , Positive-QTOFsplash10-0pbi-9200000000-be9e6e56af8374e66beb2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - o-Cresol EI-B (HITACHI RMU-7M) , Positive-QTOFsplash10-0a4i-7900000000-1a7cfac9452c2b14f9772012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Cresol 10V, Positive-QTOFsplash10-0a4i-0900000000-5d6424b7db2e7e40d6d72016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Cresol 20V, Positive-QTOFsplash10-0a4i-2900000000-e468ad1b8f28b32d72762016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Cresol 40V, Positive-QTOFsplash10-0ufr-9000000000-2629c90f57b18d57c59d2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Cresol 10V, Negative-QTOFsplash10-0a4i-0900000000-8feea1e7288d5bc80ea52016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Cresol 20V, Negative-QTOFsplash10-0a4i-0900000000-22006f43be347c9152922016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Cresol 40V, Negative-QTOFsplash10-0a6u-9300000000-d3ec19098100f79d4ebd2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Cresol 10V, Negative-QTOFsplash10-0a4i-0900000000-3f09649991cc4cfcf1ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Cresol 20V, Negative-QTOFsplash10-0a4i-0900000000-3f09649991cc4cfcf1ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Cresol 40V, Negative-QTOFsplash10-0i03-9100000000-267c04454ade05650a342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Cresol 10V, Positive-QTOFsplash10-0a4i-2900000000-c580eec1345db0ab90452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Cresol 20V, Positive-QTOFsplash10-002f-9000000000-923877cbbb5c2a1edb9c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Cresol 40V, Positive-QTOFsplash10-016u-9000000000-09eba92f6442b1a88ad52021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified17.5 (9.24-32.6) uMAdult (>18 years old)Both
Cresol poisoning		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Treated celiac disease		 details
Associated Disorders and Diseases
Disease References
Cresol poisoning IBS
  1. Boatto G, Nieddu M, Carta A, Pau A, Lorenzoni S, Manconi P, Serra D: Determination of phenol and o-cresol by GC/MS in a fatal poisoning case. Forensic Sci Int. 2004 Jan 28;139(2-3):191-4. [PubMed:15040915 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008785
KNApSAcK IDC00030878
Chemspider ID13835772
KEGG Compound IDC01542
BioCyc IDCPD-109
BiGG IDNot Available
Wikipedia LinkO-Cresol
METLIN IDNot Available
PubChem Compound335
PDB IDNot Available
ChEBI ID28054
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007721
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Boatto G, Nieddu M, Carta A, Pau A, Lorenzoni S, Manconi P, Serra D: Determination of phenol and o-cresol by GC/MS in a fatal poisoning case. Forensic Sci Int. 2004 Jan 28;139(2-3):191-4. [PubMed:15040915 ]
  2. Fustinoni S, Mercadante R, Campo L, Scibetta L, Valla C, Foa V: Determination of urinary ortho- and meta-cresol in humans by headspace SPME gas chromatography/mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2005 Mar 25;817(2):309-17. [PubMed:15687000 ]