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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 14:17:34 UTC

Update Date

2023-02-21 17:16:06 UTC

HMDB ID

HMDB0002055

Secondary Accession Numbers

HMDB02055

Metabolite Identification

Common Name

o-Cresol

Description

o-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

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Hydroxy-2-methylbenzene	ChEBI
2-Cresol	ChEBI
2-Hydroxy-1-methylbenzene	ChEBI
2-Hydroxytoluene	ChEBI
O-Cresylic acid	ChEBI
O-Kresol	ChEBI
O-Methylphenol	ChEBI
Ortho-cresol	ChEBI
Orthocresol	ChEBI
O-Cresylate	Generator
1-Methyl-2-hydroxybenzene	HMDB
2-Methylphenol	HMDB, MeSH
O-Hydroxytoluene	HMDB
O-Methylphenylol	HMDB
O-Oxytoluene	HMDB
O-Toluol	HMDB
2-Cresol, potassium salt	MeSH, HMDB
2-Cresol, ammonium salt	MeSH, HMDB
2-Cresol, sodium salt	MeSH, HMDB

Chemical Formula

C₇H₈O

Average Molecular Weight

108.1378

Monoisotopic Molecular Weight

108.057514878

IUPAC Name

2-methylphenol

Traditional Name

o-cresol

CAS Registry Number

95-48-7

SMILES

CC1=CC=CC=C1O

InChI Identifier

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

InChI Key

QWVGKYWNOKOFNN-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.

Kingdom

Super Class

Class

Sub Class

Direct Parent

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

cresol (CHEBI:28054 )
a methylphenol (CPD-109 )

Ontology

Physiological effect

Health effect

Poisoning

Cresol poisoning IBS (HMDB: HMDB0002055)

Observation

Circulatory system disorder

Blood and lymphatic system disorder

Shock (HMDB: HMDB0002055)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 15040915)

Cellular substructure

Membrane (HMDB: HMDB0002055)
Cell membrane (HMDB: HMDB0002055)

Excreta

Biofluid or Excreta

Urine (PMID: 21543078)
Feces (PMID: 21494609)

Route of exposure

Parenteral

Dermal (HMDB: HMDB0002055)
Inhalation (HMDB: HMDB0002055)

Enteral

Ingestion (HMDB: HMDB0002055)

Source

Exogenous

Exogenous (HMDB: HMDB0002055)

Food

Food (HMDB: HMDB0002055)

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Fruit vegetable

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Tea

Herb and spice

Spice

White mustard (FooDB: FOOD00413)

Herb

Tarragon (FooDB: FOOD00019)
Peppermint (FooDB: FOOD00113)

Fruit

Drupe

Sour cherry (FooDB: FOOD00146)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)

Synthetic

Synthetic (HMDB: HMDB0002055)

Environmental

Sludge (HMDB: HMDB0002055)

Endogenous

Plant

Plant (HMDB: HMDB0002055)
Coffea (HMDB: HMDB0002055)

Microbe

Microbe (HMDB: HMDB0002055)
Pseudomonas sp. CP4 (HMDB: HMDB0002055)

Process

Not Available

Role

Environmental role

Air pollutant (HMDB: HMDB0002055)

Industrial application

Food and nutrition

Food and nutrition (HMDB: HMDB0002055)

Pharmaceutical industry

Antineoplastic agent

Cancer preventive (HMDB: HMDB0002055)

Agriculture

Pesticide (HMDB: HMDB0002055)

Pesticide

Rodenticide (HMDB: HMDB0002055)

Biological role

Human xenobiotic metabolite (HMDB: HMDB0002055)
Allelochemic (HMDB: HMDB0002055)
Anti mutagenic (HMDB: HMDB0002055)
Anti septic (HMDB: HMDB0002055)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	29.8 °C	Not Available
Boiling Point	191.00 to 192.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	25.9 mg/mL at 25 °C	Not Available
LogP	1.95	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	27.5 g/L	ALOGPS
logP	1.89	ALOGPS
logP	2.18	ChemAxon
logS	-0.59	ALOGPS
pKa (Strongest Acidic)	10.37	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	33.08 m³·mol⁻¹	ChemAxon
Polarizability	11.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	120.106	31661259
DarkChem	[M-H]-	117.285	31661259
DeepCCS	[M+H]+	124.93	30932474
DeepCCS	[M-H]-	122.974	30932474
DeepCCS	[M-2H]-	158.562	30932474
DeepCCS	[M+Na]+	133.165	30932474
AllCCS	[M+H]+	119.1	32859911
AllCCS	[M+H-H2O]+	114.1	32859911
AllCCS	[M+NH4]+	123.9	32859911
AllCCS	[M+Na]+	125.2	32859911
AllCCS	[M-H]-	117.4	32859911
AllCCS	[M+Na-2H]-	119.9	32859911
AllCCS	[M+HCOO]-	122.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.96 minutes	32390414
Predicted by Siyang on May 30, 2022	12.5429 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.95 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1506.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	454.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	182.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	303.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	551.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	540.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	177.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1051.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	418.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1110.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	395.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	537.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	283.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	105.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
o-Cresol	CC1=CC=CC=C1O	1980.5	Standard polar	33892256
o-Cresol	CC1=CC=CC=C1O	970.7	Standard non polar	33892256
o-Cresol	CC1=CC=CC=C1O	1049.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
o-Cresol,1TMS,isomer #1	CC1=CC=CC=C1O[Si](C)(C)C	1123.1	Semi standard non polar	33892256
o-Cresol,1TBDMS,isomer #1	CC1=CC=CC=C1O[Si](C)(C)C(C)(C)C	1376.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - o-Cresol EI-B (Non-derivatized)	splash10-0a6r-9600000000-5a01d451557a1b35332a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - o-Cresol EI-B (Non-derivatized)	splash10-0pbi-9200000000-be9e6e56af8374e66beb	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - o-Cresol EI-B (Non-derivatized)	splash10-0a4i-7900000000-c8eb63e9fe9da99fda0f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - o-Cresol GC-EI-TOF (Non-derivatized)	splash10-00ko-5900000000-cef3087dea0c431cce4b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - o-Cresol EI-B (Non-derivatized)	splash10-0a6r-9600000000-5a01d451557a1b35332a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - o-Cresol EI-B (Non-derivatized)	splash10-0pbi-9200000000-be9e6e56af8374e66beb	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - o-Cresol EI-B (Non-derivatized)	splash10-0a4i-7900000000-c8eb63e9fe9da99fda0f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - o-Cresol GC-EI-TOF (Non-derivatized)	splash10-00ko-5900000000-cef3087dea0c431cce4b	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-6900000000-7ba7c816e0edce6b772f	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresol GC-MS (1 TMS) - 70eV, Positive	splash10-06di-7900000000-db9d20fae81c588496fe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Cresol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-9800000000-c390212681445a7e2727	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - o-Cresol Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0a4i-5900000000-c7d0037b6de77737b7e4	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - o-Cresol Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-0006-9000000000-151af99851311002a3fa	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - o-Cresol Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-03y3-9000000000-260e2bcf6f7dca1a3c9c	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - o-Cresol EI-B (VARIAN MAT-44) , Positive-QTOF	splash10-0a6r-9600000000-ac87a40c538d227b6915	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - o-Cresol EI-B (HITACHI RMU-6L) , Positive-QTOF	splash10-0pbi-9200000000-be9e6e56af8374e66beb	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - o-Cresol EI-B (HITACHI RMU-7M) , Positive-QTOF	splash10-0a4i-7900000000-1a7cfac9452c2b14f977	2012-08-31	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-Cresol 10V, Positive-QTOF	splash10-0a4i-0900000000-5d6424b7db2e7e40d6d7	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-Cresol 20V, Positive-QTOF	splash10-0a4i-2900000000-e468ad1b8f28b32d7276	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-Cresol 40V, Positive-QTOF	splash10-0ufr-9000000000-2629c90f57b18d57c59d	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-Cresol 10V, Negative-QTOF	splash10-0a4i-0900000000-8feea1e7288d5bc80ea5	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-Cresol 20V, Negative-QTOF	splash10-0a4i-0900000000-22006f43be347c915292	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-Cresol 40V, Negative-QTOF	splash10-0a6u-9300000000-d3ec19098100f79d4ebd	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-Cresol 10V, Negative-QTOF	splash10-0a4i-0900000000-3f09649991cc4cfcf1ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-Cresol 20V, Negative-QTOF	splash10-0a4i-0900000000-3f09649991cc4cfcf1ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-Cresol 40V, Negative-QTOF	splash10-0i03-9100000000-267c04454ade05650a34	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-Cresol 10V, Positive-QTOF	splash10-0a4i-2900000000-c580eec1345db0ab9045	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-Cresol 20V, Positive-QTOF	splash10-002f-9000000000-923877cbbb5c2a1edb9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - o-Cresol 40V, Positive-QTOF	splash10-016u-9000000000-09eba92f6442b1a88ad5	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

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	Normal	Not Available	details
Feces	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	21494609	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Not Specified	Normal	21970810	details
Urine	Detected but not Quantified	Not Quantified	Not Available	Not Available	Normal	21543078	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	17.5 (9.24-32.6) uM	Adult (>18 years old)	Both	Cresol poisoning	15040915	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Not Specified	Treated celiac disease	21970810	details

Associated Disorders and Diseases

Disease References

Cresol poisoning IBS
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
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

212750 (Celiac disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

O-Cresol

METLIN ID

Not Available

PubChem Compound

335

PDB ID

Not Available

ChEBI ID

28054

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1007721

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

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 ]
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 ]

Showing metabocard for o-Cresol (HMDB0002055)

MOL for HMDB0002055 (o-Cresol)

3D MOL for HMDB0002055 (o-Cresol)

3D SDF for HMDB0002055 (o-Cresol)

3D-SDF for HMDB0002055 (o-Cresol)

PDB for HMDB0002055 (o-Cresol)

3D PDB for HMDB0002055 (o-Cresol)

SMILES for HMDB0002055 (o-Cresol)

INCHI for HMDB0002055 (o-Cresol)

Structure for HMDB0002055 (o-Cresol)

3D Structure for HMDB0002055 (o-Cresol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra