Bovine Metabolome Database: Showing metabocard for 2-Biphenylol (BMDB0109659)

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Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-05-05 15:49:20 UTC

Update Date

2020-05-05 18:40:48 UTC

BMDB ID

BMDB0109659

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Biphenylol

Description

2-Biphenylol, also known as 2-hydroxybiphenyl or O-phenylphenol, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review a significant number of articles have been published on 2-Biphenylol.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-Hydroxybiphenyl	ChEBI
2-Phenylphenol	ChEBI
O-Diphenylol	ChEBI
O-Hydroxybiphenyl	ChEBI
O-Hydroxydiphenyl	ChEBI
O-Phenylphenol	ChEBI
Orthophenyl phenol	ChEBI
Amocid	Kegg
2-Hydroxydiphenyl	MeSH
2-Phenylphenol sodium	MeSH
Dowicide	MeSH
Lyorthol	MeSH
O-Phenylphenate	MeSH
Ortho-phenylphenate	MeSH
Orthophenylphenol	MeSH
Sodium O-phenylphenoate	MeSH
Sodium ortho-phenylphenate	MeSH
Sodium ortho-phenylphenol	MeSH
(1,1'-Biphenyl)-2-ol	HMDB
(1,1-Biphenyl)-2-ol	HMDB
1,1'-Biphenyl-2-ol	HMDB
1-Hydroxy-2-phenylbenzene	HMDB
2-Fenylfenol	HMDB
2-Hydroxy biphenyl	HMDB
2-Hydroxy-1,1'-biphenyl	HMDB
2-Phenylphenol, bsi, iso	HMDB
Biphenylol	HMDB
Dowicide 1	HMDB
e231	HMDB
FEMA 3959	HMDB
HBP	HMDB
Hydroxdiphenyl	HMDB
Hydroxy-2-phenylbenzene	HMDB
Hydroxybiphenyl	HMDB
Manusept	HMDB
Nectryl	HMDB
Nipacide OPP	HMDB
O-Biphenylol	HMDB
O-Phenyl phenol	HMDB
O-Xenol	HMDB
O-Xonal	HMDB
OPP?	HMDB
ortho-Phenylphenol	HMDB
Orthohydroxydipbenyl	HMDB
Orthohydroxydiphenyl	HMDB
Orthoxenol	HMDB
Phenylphenol	HMDB
Rotoline	HMDB
Stellisept	HMDB
Torsite	HMDB
2-Biphenylol	ChEBI

Chemical Formula

C₁₂H₁₀O

Average Molecular Weight

170.2072

Monoisotopic Molecular Weight

170.073164942

IUPAC Name

[1,1'-biphenyl]-2-ol

Traditional Name

o-phenylphenol

CAS Registry Number

Not Available

SMILES

OC1=CC=CC=C1C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H

InChI Key

LLEMOWNGBBNAJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroxybiphenyls (CHEBI:17043 )
Insect repellents (C02499 )
a small molecule (CPD-946 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	3.21	ALOGPS
logP	3.32	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	-5.6	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	1	ChemAxon
Refractivity	53.18 m³·mol⁻¹	ChemAxon
Polarizability	18.75 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-1900000000-f58c83912c81582962ec	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00xr-1900000000-ba4f084280aee3b63cb9	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00xr-2900000000-0395543c94def63fbf1c	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-03fr-1790000000-2fec91e9a3b831e4f661	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-1900000000-f58c83912c81582962ec	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00xr-1900000000-ba4f084280aee3b63cb9	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00xr-2900000000-0395543c94def63fbf1c	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-03fr-1790000000-2fec91e9a3b831e4f661	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0900000000-43bf1dee532a54447f41	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9760000000-5e1078b290b37f1d47bc	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0fml-0900000000-7b06dbf8c12560a092e6	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0fb9-0900000000-dc2a630f122797c0a30d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udl-0900000000-0058244c148d04bcffb9	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udl-0900000000-28f041bf0b0faf02ccd5	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-00kf-9500000000-f6d4cbb6fefb881a66df	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-00kf-9500000000-645cd80d916513b7da2e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0006-9200000000-cb0f070ccdf943ac78cc	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0006-9200000000-e74e7ad70d8227b5a7e9	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0fb9-0900000000-6327145722d77a345d12	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00di-0900000000-58d1482e199dc20e2e65	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-0900000000-28311b68921ae494a0e8	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0fb9-0900000000-931a5f59b51289796ad9	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00dl-0900000000-85cbd30844e2c9d2b8cc	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-00kf-9600000000-6bdabf5fa4f9b4d076d0	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00kf-9700000000-6e22867439b22f4327de	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0fb9-0900000000-c230f5371d3e1af25788	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0fb9-0900000000-665c01eb096b23432bf1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-aa09c65297232074b1da	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-042a540d9a28eba4bb1e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f96-9600000000-ee2a147f3a7a3bbc0bda	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-05ec524c3078c379ec6f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1900000000-cf114607f489ee954397	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9500000000-075a7f587e50b80d93c6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-13ac4e364e8d0c6b9e7c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-5e0bca337cd8a7eff74f	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-01bc-3900000000-adae00e9be0477f3901b	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Mammary Gland

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0032582

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010519

KNApSAcK ID

Not Available

Chemspider ID

13839012

KEGG Compound ID

C02499

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Biphenyl-2-ol

METLIN ID

Not Available

PubChem Compound

7017

PDB ID

Not Available

ChEBI ID

17043

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2-Biphenylol (BMDB0109659)

Structure for BMDB0109659 (2-Biphenylol)