ContaminantDB: 2-(Hydroxymethyl)-1H-Isoindole-1,3(2H)-dione

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:03:48 UTC

Update Date

2016-11-09 01:15:33 UTC

Accession Number

CHEM017233

Identification

Common Name

2-(Hydroxymethyl)-1H-Isoindole-1,3(2H)-dione

Class

Small Molecule

Description

A primary alcohol comprising phthalimide carrying an N-hydroxymethyl substituent.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
N-Hydroxymethylphthalimide	ChEBI
Phthalimidomethanol	ChEBI
Phthalimidomethyl alcohol	ChEBI
N-(Hydroxymethyl)phthalimide	MeSH

Chemical Formula

C₉H₇NO₃

Average Molecular Mass

177.159 g/mol

Monoisotopic Mass

177.043 g/mol

CAS Registry Number

118-29-6

IUPAC Name

2-(hydroxymethyl)-2,3-dihydro-1H-isoindole-1,3-dione

Traditional Name

N-(hydroxymethyl)phthalimide

SMILES

OCN1C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2

InChI Key

MNSGOOCAMMSKGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Phthalimides

Alternative Parents

Substituents

Phthalimide
Isoindole
Carboxylic acid imide, n-substituted
Benzenoid
Carboxylic acid imide
Azacycle
Alkanolamine
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

primary alcohol (CHEBI:38816 )
phthalimides (CHEBI:38816 )

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	13.3 g/L	ALOGPS
logP	0.13	ALOGPS
logP	0.34	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	-3.3	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	1	ChemAxon
Refractivity	45.31 m³·mol⁻¹	ChemAxon
Polarizability	16.87 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	splash10-002b-0900000000-4ef0e92edab6c0431509	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-0900000000-55d694dbf70c25727b4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-2900000000-04d15263ecb7c7f459c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-2900000000-d8634c9c45436346fff6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1900000000-42b7818c5e2501b8f708	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6w-5900000000-143a52738d8d3efd1877	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

38816

PubChem Compound ID

8354

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11376613

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=13129307

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=18272363

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=19073064

5. https://www.ncbi.nlm.nih.gov/pubmed/?term=6644601

2-(Hydroxymethyl)-1H-Isoindole-1,3(2H)-dione (CHEM017233)

Structure for CHEM017233: 2-(Hydroxymethyl)-1H-Isoindole-1,3(2H)-dione