Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:54:17 UTC
Update Date2021-09-26 23:11:10 UTC
HMDB IDHMDB0255918
Secondary Accession NumbersNone
Metabolite Identification
Common NameOctylphenol
Description2-octylphenol belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Based on a literature review very few articles have been published on 2-octylphenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Octylphenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Octylphenol 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
Thumb
Synonyms
ValueSource
OctylphenolMeSH
Chemical FormulaC14H22O
Average Molecular Weight206.329
Monoisotopic Molecular Weight206.167065328
IUPAC Name2-octylphenol
Traditional Namephenol, o-octyl-
CAS Registry NumberNot Available
SMILES
CCCCCCCCC1=CC=CC=C1O
InChI Identifier
InChI=1S/C14H22O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h8-9,11-12,15H,2-7,10H2,1H3
InChI KeyDUIOKRXOKLLURE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-4-unsubstituted benzenoids
Direct Parent1-hydroxy-4-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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
logP5.38ALOGPS
logP5.3ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)10.3ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity65.29 m³·mol⁻¹ChemAxon
Polarizability26.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+155.34130932474
DeepCCS[M-H]-151.55330932474
DeepCCS[M-2H]-189.33930932474
DeepCCS[M+Na]+164.77930932474
AllCCS[M+H]+151.732859911
AllCCS[M+H-H2O]+147.832859911
AllCCS[M+NH4]+155.432859911
AllCCS[M+Na]+156.432859911
AllCCS[M-H]-157.832859911
AllCCS[M+Na-2H]-158.732859911
AllCCS[M+HCOO]-159.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OctylphenolCCCCCCCCC1=CC=CC=C1O2293.7Standard polar33892256
OctylphenolCCCCCCCCC1=CC=CC=C1O1689.3Standard non polar33892256
OctylphenolCCCCCCCCC1=CC=CC=C1O1728.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Octylphenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9700000000-9fd2f2b21b633cc898df2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octylphenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octylphenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octylphenol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octylphenol 10V, Positive-QTOFsplash10-0a4i-1290000000-19d8df7075e1f27eae9d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octylphenol 20V, Positive-QTOFsplash10-0a4i-9840000000-e7c4f1b3a2370b9f08152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octylphenol 40V, Positive-QTOFsplash10-052f-9100000000-3dd88f056e39f85997b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octylphenol 10V, Negative-QTOFsplash10-0a4i-0090000000-c3d7837b89228efe5bd82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octylphenol 20V, Negative-QTOFsplash10-0a4i-0190000000-f10f32ab80f7738149032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octylphenol 40V, Negative-QTOFsplash10-054o-7910000000-5780a2259a9e091e91972016-08-03Wishart 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 ID13106
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ]