ContaminantDB: Citreovirone

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:55:40 UTC

Update Date

2016-11-09 01:18:30 UTC

Accession Number

CHEM027709

Identification

Common Name

Citreovirone

Class

Small Molecule

Description

Citreovirone is a mycotoxin produced by the rice storage mould Penicillium citreo-viride.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5,5-dichloro-4-Hydroxy-1-(3-hydroxy-5-methoxyphenyl)-2-pentanone, 9ci	HMDB

Chemical Formula

C₁₂H₁₄Cl₂O₄

Average Molecular Mass

293.143 g/mol

Monoisotopic Mass

292.027 g/mol

CAS Registry Number

103955-67-5

IUPAC Name

5,5-dichloro-4-hydroxy-1-(3-hydroxy-5-methoxyphenyl)pentan-2-one

Traditional Name

5,5-dichloro-4-hydroxy-1-(3-hydroxy-5-methoxyphenyl)pentan-2-one

SMILES

COC1=CC(CC(=O)CC(O)C(Cl)Cl)=CC(O)=C1

InChI Identifier

InChI=1S/C12H14Cl2O4/c1-18-10-4-7(2-8(15)5-10)3-9(16)6-11(17)12(13)14/h2,4-5,11-12,15,17H,3,6H2,1H3

InChI Key

ASUNQAFARHTUFP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Beta-hydroxy ketone
Secondary alcohol
Chlorohydrin
Ketone
Halohydrin
Ether
Hydrocarbon derivative
Organohalogen compound
Organochloride
Carbonyl group
Organooxygen compound
Alkyl chloride
Alcohol
Organic oxide
Organic oxygen compound
Alkyl halide
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	0.34 g/L	ALOGPS
logP	2.11	ALOGPS
logP	2.29	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	69.83 m³·mol⁻¹	ChemAxon
Polarizability	27.77 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	splash10-00ll-7920000000-9d32481b8e90d2101631	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00dr-9222100000-ff1d67cd45750a32a44f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-0290000000-9ce95f3e076bacea4f1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0930000000-b9cd6f93428f0ea4906c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0910000000-e0c00e5d4b24ab01cb77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002f-0790000000-c0bda84e06f686b54293	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0c2c-0790000000-a03e883c8bf1233c44b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05ic-2920000000-083fd83365c98944ba0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0960000000-a91e987a3a06a257920f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-3900000000-b9f7110002d5664304e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-3900000000-70c24cd23b12ee9a9bf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-033cac2014bed5341651	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0590000000-0eb58989bb5505afe1ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-059i-4900000000-fac642c742aba9126636	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

HMDB0033516

FooDB ID

FDB011571

Phenol Explorer ID

Not Available

KNApSAcK ID

C00055274

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35013620

ChEBI ID

Not Available

PubChem Compound ID

102115407

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.

Citreovirone (CHEM027709)

Structure for CHEM027709: Citreovirone