ContaminantDB: 6beta,7beta,10beta-Cadina-1,4-diene

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:30:56 UTC

Update Date

2016-11-09 01:22:29 UTC

Accession Number

CHEM041484

Identification

Common Name

6beta,7beta,10beta-Cadina-1,4-diene

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

Value	Source
6b,7b,10b-Cadina-1,4-diene	Generator
6Β,7β,10β-cadina-1,4-diene	Generator

Chemical Formula

C₈H₄

Average Molecular Mass

100.120 g/mol

Monoisotopic Mass

100.031 g/mol

CAS Registry Number

29837-12-5

IUPAC Name

1,2,3,6-tetrahydrocubane

Traditional Name

1,2,3,6-tetrahydrocubane

SMILES

C12C3C4C1=C1C2C3=C41

InChI Identifier

InChI=1S/C8H4/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-3,6H

InChI Key

KWFAQPWLROZBAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Polycyclic hydrocarbons

Sub Class

Not Available

Direct Parent

Polycyclic hydrocarbons

Alternative Parents

Substituents

Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	6.69 g/L	ALOGPS
logP	0.66	ALOGPS
logP	-0.46	ChemAxon
logS	-1.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	30.35 m³·mol⁻¹	ChemAxon
Polarizability	10.2 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0udi-0900000000-383e0da31a054fb80e80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-383e0da31a054fb80e80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0900000000-383e0da31a054fb80e80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-6b82956bac5cd0f200bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-6b82956bac5cd0f200bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-6b82956bac5cd0f200bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-34eb8209f000e90f9788	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-34eb8209f000e90f9788	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0900000000-34eb8209f000e90f9788	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-b11e687a0e13e5211165	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-b11e687a0e13e5211165	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-b11e687a0e13e5211165	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

HMDB0303897

FooDB ID

FDB029742

Phenol Explorer ID

Not Available

KNApSAcK ID

C00029866

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

57565641

ChEBI ID

Not Available

PubChem Compound ID

57357909

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

6beta,7beta,10beta-Cadina-1,4-diene (CHEM041484)

Structure for CHEM041484: 6beta,7beta,10beta-Cadina-1,4-diene