ContaminantDB: 1,1'-(TETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO[2,3-D]-1,3-DIOXOLE-2,5-DIYL)BIS-ETHANONE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:28:24 UTC

Update Date

2016-11-09 01:13:38 UTC

Accession Number

CHEM007635

Identification

Common Name

1,1'-(TETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO[2,3-D]-1,3-DIOXOLE-2,5-DIYL)BIS-ETHANONE

Class

Small Molecule

Description

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2,3-Diacetyl-3 alpha,5,6,6 alpha-tetrahydro-6 alpha-hydroxy-2,3 alpha,5-trimethylfuro(2,3-D)-1,3-dioxile	MeSH
Diacetyl trimer	MeSH
2,3-Butanedione trimer	MeSH

Chemical Formula

C₁₂H₁₆N₂

Average Molecular Mass

188.274 g/mol

Monoisotopic Mass

188.131 g/mol

CAS Registry Number

18114-49-3

IUPAC Name

2-(1,2-dimethyl-1H-indol-3-yl)ethan-1-amine

Traditional Name

2-(1,2-dimethylindol-3-yl)ethanamine

SMILES

CN1C(C)=C(CCN)C2=CC=CC=C12

InChI Identifier

InChI=1S/C12H16N2/c1-9-10(7-8-13)11-5-3-4-6-12(11)14(9)2/h3-6H,7-8,13H2,1-2H3

InChI Key

KBEZJUQXXJDBDZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Tryptamines and derivatives

Alternative Parents

Substituents

Tryptamine
N-alkylindole
3-alkylindole
Indole
2-arylethylamine
Aralkylamine
N-methylpyrrole
Benzenoid
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Azacycle
Amine
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.32 g/L	ALOGPS
logP	1.96	ALOGPS
logP	1.91	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	9.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	30.95 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.42 m³·mol⁻¹	ChemAxon
Polarizability	22.55 Å³	ChemAxon
Number of Rings	2	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	splash10-0079-0900000000-a8cc427e82297e49dddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-1c1937b5869328c964b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052e-1900000000-29bfdf27aff2cc6b9e64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-05f7f7b5e7e475fae8cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-330c6bee6156e3da8219	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fu-1900000000-43d53ac7eda3a25794d1	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

Not Available

FooDB ID

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

87270

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

1,1'-(TETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO[2,3-D]-1,3-DIOXOLE-2,5-DIYL)BIS-ETHANONE (CHEM007635)

Structure for CHEM007635: 1,1'-(TETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO[2,3-D]-1,3-DIOXOLE-2,5-DIYL)BIS-ETHANONE