ContaminantDB: 9,9'-Diapo-10,9'-retro-carotene-9,9'-dione

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:25:06 UTC

Update Date

2016-11-09 01:17:48 UTC

Accession Number

CHEM024000

Identification

Common Name

9,9'-Diapo-10,9'-retro-carotene-9,9'-dione

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₈H₂₂O₂

Average Molecular Mass

270.366 g/mol

Monoisotopic Mass

270.162 g/mol

CAS Registry Number

336105-84-1

IUPAC Name

(3E,5E,7E,9E,11E,13E)-6,11-dimethylhexadeca-3,5,7,9,11,13-hexaene-2,15-dione

Traditional Name

(3E,5E,7E,9E,11E,13E)-6,11-dimethylhexadeca-3,5,7,9,11,13-hexaene-2,15-dione

SMILES

CC(=O)\C=C\C=C(/C)\C=C\C=C\C(\C)=C\C=C\C(C)=O

InChI Identifier

InChI=1S/C18H22O2/c1-15(11-7-13-17(3)19)9-5-6-10-16(2)12-8-14-18(4)20/h5-14H,1-4H3/b9-5+,10-6+,13-7+,14-8+,15-11+,16-12+

InChI Key

QZHDVYDCBCWFDS-VQWIOURXSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Enones

Alternative Parents

Substituents

Enone
Acryloyl-group
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.011 g/L	ALOGPS
logP	4.37	ALOGPS
logP	3.74	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	19.43	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	91.87 m³·mol⁻¹	ChemAxon
Polarizability	33.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0190000000-3d8876c2dd9c89245a1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fki-2980000000-7941121872290eee0cf7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pvi-7910000000-c1480e7aadc914ba0970	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-70be7995c39bdbaa6b43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-b0ff0aa166399a3a64d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udl-3590000000-1ad9fcef633ad554424d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0390000000-059d9808532e7587f0b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0frj-2940000000-0b7c4f4191ac1622d24d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-1920000000-ce26410778f3a91ccbdb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-61138748f20e0d2ddf85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0690-2290000000-fe6fab7196caac31ccd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bti-4790000000-ff015b2e5edc9239a8b6	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

HMDB0302030

FooDB ID

FDB001767

Phenol Explorer ID

Not Available

KNApSAcK ID

C00022194

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

59696652

ChEBI ID

Not Available

PubChem Compound ID

101716227

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

9,9'-Diapo-10,9'-retro-carotene-9,9'-dione (CHEM024000)

Structure for CHEM024000: 9,9'-Diapo-10,9'-retro-carotene-9,9'-dione