ContaminantDB: 2,4,5-TRIHYDROXYBUTYROPHENONE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:29:36 UTC

Update Date

2016-11-09 01:13:39 UTC

Accession Number

CHEM007728

Identification

Common Name

2,4,5-TRIHYDROXYBUTYROPHENONE

Class

Small Molecule

Description

Antioxidant, especially for fats and oils. Potential food packaging migration residue.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2,4,5-Trihydroxyphenyl)butan-1-one	HMDB
2',4',5'-Trihydroxy-butyrophenone	HMDB
2',4',5'-Trihydroxybutyrophenone	HMDB, MeSH
2',4',5'-Trihydroxybutyrophenone, 8ci	HMDB
2,4,5-Trihydroxybutyrophenone	HMDB
5-Butanoyl-1,2,4-benzeneetriol	HMDB
THBP	HMDB
5,6,7,8-erythro-Tetrahydrobiopterin	MeSH, HMDB
5,6,7,8-Tetrahydrobiopterin	MeSH, HMDB
5,6,7,8-Tetrahydrobiopterin, (S-(r,s))-isomer	MeSH, HMDB
5,6,7,8-Tetrahydrodictyopterin	MeSH, HMDB
BPH4	MeSH, HMDB
D-threo-Tetrahydrobiopterin	MeSH, HMDB
tetrahydro-6-Biopterin	MeSH, HMDB
5,6,7,8-tetrahydro-L-Erythrobiopterin	MeSH, HMDB
Sapropterin dihydrochloride	MeSH, HMDB
Tetrahydrobiopterin	MeSH, HMDB
6R-BH4	MeSH, HMDB
6R-L-erythro-5,6,7,8-Tetrahydrobiopterin	MeSH, HMDB
Kuvan	MeSH, HMDB
Phenylalanine hydroxylase cofactor	MeSH, HMDB
Sapropterin	MeSH, HMDB
1-Butanone, 1-(2,4,5-trihydroxyphenyl)	MeSH
Trihydroxybutyrophenone	MeSH

Chemical Formula

C₁₀H₁₂O₄

Average Molecular Mass

196.200 g/mol

Monoisotopic Mass

196.074 g/mol

CAS Registry Number

1421-63-2

IUPAC Name

1-(2,4,5-trihydroxyphenyl)butan-1-one

Traditional Name

2,4,5-trihydroxybutyrophenone

SMILES

CCCC(=O)C1=CC(O)=C(O)C=C1O

InChI Identifier

InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3

InChI Key

SRUQARLMFOLRDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Hydroxyquinol derivative
Aryl alkyl ketone
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Polyol
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	2.34 g/L	ALOGPS
logP	1.82	ALOGPS
logP	2.42	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	7.98	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.63 m³·mol⁻¹	ChemAxon
Polarizability	19.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2900000000-8dc7d73e49e9be21b153	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0002-2109000000-7479f70afa05c39a610f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0fri-0900000000-c7b087f2cbb60327d5aa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-000i-0900000000-d3a9cdd3b87f42a72701	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014j-0900000000-3712f5fcf6cccd727e5a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00kb-0900000000-cb90a3b2be7c2a5396bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0079-1900000000-09715dd13225a7172d84	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-022i-4900000000-4b80d33750ac369621bc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0002-0900000000-b5aa834e05d078c9cada	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-00dj-5900000000-1cfc760009651afff9ee	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-00dj-3900000000-f179b6eaa18b1ca44c9c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0002-0900000000-804f8f89ebb2d3747265	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-002b-0900000000-931825d6b4bb79aeff10	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0fi1-1900000000-a0d314b6a8fb923da03a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1900000000-975e30fd7ca1e71db7e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-3900000000-0bc6a46438557cf907c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxu-9300000000-88d97f23c5c6c0e55348	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-6956a288de7cfe614b35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-2900000000-1bb4b133c01ba02c9e3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ou-9800000000-9b1e2e70adcaabaa1f3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-3fa6590d885bd1307480	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-c8b4cfcfba391efb5bfe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-a71f762fbe984dfc6ea2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-43e8b5890016d7697537	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-054k-2900000000-27be5c8c331789595ff6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k9b-9400000000-9c0ca7824961f0521167	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

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0037177

FooDB ID

FDB016173

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

14286

ChEBI ID

Not Available

PubChem Compound ID

15008

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

2,4,5-TRIHYDROXYBUTYROPHENONE (CHEM007728)

Structure for CHEM007728: 2,4,5-TRIHYDROXYBUTYROPHENONE