ContaminantDB: 1,2,3,6,-tetrahydro-N-(2-hydroxyethyl)phthalimide

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:31:31 UTC

Update Date

2016-11-09 01:23:12 UTC

Accession Number

CHEM044734

Identification

Common Name

1,2,3,6,-tetrahydro-N-(2-hydroxyethyl)phthalimide

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₀H₁₃NO₃

Average Molecular Mass

195.218 g/mol

Monoisotopic Mass

195.090 g/mol

CAS Registry Number

15458-48-7

IUPAC Name

2-(2-hydroxyethyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

Traditional Name

2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

SMILES

OCCN1C(=O)C2CC=CCC2C1=O

InChI Identifier

InChI=1S/C10H13NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h1-2,7-8,12H,3-6H2

InChI Key

MRADHZSVGNCOQU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Isoindole
Carboxylic acid imide, n-substituted
N-alkylpyrrolidine
2-pyrrolidone
Pyrrolidone
Carboxylic acid imide
Dicarboximide
Pyrrolidine
Lactam
Alkanolamine
Carboxylic acid derivative
Azacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	98.3 g/L	ALOGPS
logP	0.32	ALOGPS
logP	-0.31	ChemAxon
logS	-0.3	ALOGPS
pKa (Strongest Acidic)	15.55	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	51.14 m³·mol⁻¹	ChemAxon
Polarizability	20.14 Å³	ChemAxon
Number of Rings	2	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-0b0f1340e6c5889effcd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-2900000000-12a50851eb714f47bb5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fac-9100000000-b3e26634ef810cd2285d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-e15aeba7aea2a6cf3645	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-1900000000-0b3cd2de84b7ddde515b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9400000000-8a02a24a3af9e4c23dd4	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

85851

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

1,2,3,6,-tetrahydro-N-(2-hydroxyethyl)phthalimide (CHEM044734)

Structure for CHEM044734: 1,2,3,6,-tetrahydro-N-(2-hydroxyethyl)phthalimide