ContaminantDB: phloroglucinol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 04:59:55 UTC

Update Date

2016-11-09 01:15:16 UTC

Accession Number

CHEM015726

Identification

Common Name

phloroglucinol

Class

Small Molecule

Description

A benzenetriol with hydroxy groups at position 1, 3 and 5.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Feces
OECD HPV Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3,5-Benzenetriol	ChEBI
Benzene-1,3,5-triol	ChEBI
S-Trihydroxybenzene	ChEBI
Dilospan S	Kegg
1,3,5-Trihydroxybenzene	ChEBI
1,3, 5-Trihydroxybenzene	HMDB
1,3,5-Benzenetriol (acd/name 4.0)	HMDB
1,3,5-Trihydroxy-benzene	HMDB
1,3,5-Trihydroxycyclohexatriene	HMDB
1,3,5-Triol	HMDB
3,5-Dihydroxyphenol	HMDB
5-Benzenetriol	HMDB
5-Hydroxyresorcinol	HMDB
5-Oxyresorcinol	HMDB
5-Oxyresorcinolphloroglucin	HMDB
Benzene, trihydroxy	HMDB
Benzene-S-triol	HMDB
Floroglucin	HMDB
Floroglucinol	HMDB
Phloroglucin	HMDB
Phloroglucine	HMDB
Phloroglucinol (1,3,5-benzenetriol)	HMDB
Spasfon-lyoc	HMDB, MeSH
Sym-trihydroxybenzene	HMDB
Spassirex	MeSH
Phloroglucinol	HMDB

Chemical Formula

C₆H₆O₃

Average Molecular Mass

126.110 g/mol

Monoisotopic Mass

126.032 g/mol

CAS Registry Number

108-73-6

IUPAC Name

benzene-1,3,5-triol

Traditional Name

phloroglucinol

SMILES

OC1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H

InChI Key

QCDYQQDYXPDABM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phloroglucinols and derivatives. Phloroglucinols and derivatives are compounds containing a phloroglucinol (benzene-1,3,5-triol) moiety, which consists of a benzene ring bearing one hydroxyl group at positions 1,3, and 5.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Benzenetriols and derivatives

Direct Parent

Phloroglucinols and derivatives

Alternative Parents

Substituents

Phloroglucinol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzenetriol (CHEBI:16204 )
a small molecule (CPD-16 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	35.8 g/L	ALOGPS
logP	0.25	ALOGPS
logP	1.06	ChemAxon
logS	-0.55	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	32 m³·mol⁻¹	ChemAxon
Polarizability	11.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0037-1925000000-c724191b9103115057ca	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0037-1925000000-c724191b9103115057ca	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1900000000-dd0ed35d23318896d1b9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00di-9266000000-2317d43ce1d2bdb60083	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0002-9000000000-104015e2f367513be83d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, positive	splash10-000o-9000000000-66ca2cf660ad4426c021	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0a4i-1900000000-d25737e313306ff2b48d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-004i-1900000000-6a0b9a2f7d646e89cea4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-004i-3900000000-d102992a3cf4a244a8c6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-004i-7900000000-e4022d17507410f9dea6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, negative	splash10-0a6r-9500000000-efa09c9675e92917dc71	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, negative	splash10-0a4i-9200000000-b8189deed5b441103a17	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, negative	splash10-0a4i-9100000000-91c096b5c6bca93fb201	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, negative	splash10-0a4i-9000000000-2dfdf462ad4af57dd4ee	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, negative	splash10-0a4i-9000000000-0e5ee4e7603fdee5aa91	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, negative	splash10-0a4i-9000000000-ee965d165837c624e0a4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, negative	splash10-0a4i-9000000000-42a5aadbd8a2700fcb8a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, negative	splash10-0a4i-9000000000-ced455fb5a135cb19c2e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 8V, negative	splash10-001i-9000000000-23bf2d29b2666f3f65fa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 3V, positive	splash10-004i-0900000000-4e75317d3710eb5b0c50	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 4V, positive	splash10-004i-0900000000-944db6cc318783777622	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 5V, positive	splash10-004i-0900000000-c9f3189fb88bc03828f1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-004i-0900000000-11900ad61e01b6d4449b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-85c95c94bd781f89f712	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-75dcf760031bb09416a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2900000000-8f7164ec36db279bbbbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-09436c8cdb204e5cecb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-46ba64f6b6c946b31aae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-6900000000-776dffab62c69a4b4b02	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum