ContaminantDB: 1H-Indene-1,3(2H)-dione, 2,2-dihydroxy-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:56:19 UTC

Update Date

2016-11-09 01:14:35 UTC

Accession Number

CHEM012471

Identification

Common Name

1H-Indene-1,3(2H)-dione, 2,2-dihydroxy-

Class

Small Molecule

Description

A member of the class of indanones that is indane-1,3-dione bearing two additional hydroxy substituents at position 2.

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1,2,3-Indantrione monohydrate	ChEBI
1,2,3-Indantrione, 2-hydrate	ChEBI
2,2-Dihydroxy-1,3-indandione	ChEBI
2,2-Dihydroxyindane-1,3-dione	ChEBI
Triketohydrindene hydrate	ChEBI
1,2,3-Indantrione monohydric acid	Generator
1,2,3-Indantrione, 2-hydric acid	Generator
Triketohydrindene hydric acid	Generator
Indantrione monohydrate	MeSH
Monohydrate, indantrione	MeSH
Ninhydrin	MeSH

Chemical Formula

C₉H₆O₄

Average Molecular Mass

178.143 g/mol

Monoisotopic Mass

178.027 g/mol

CAS Registry Number

485-47-2

IUPAC Name

2,2-dihydroxy-2,3-dihydro-1H-indene-1,3-dione

Traditional Name

ninhydrin

SMILES

OC1(O)C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H

InChI Key

FEMOMIGRRWSMCU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as indanediones. Indanediones are compounds containing an indane ring bearing two ketone groups.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Indanedione
Aryl alkyl ketone
Aryl ketone
Ketone
Carbonyl hydrate
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

aromatic ketone (CHEBI:86374 )
beta-diketone (CHEBI:86374 )
indanones (CHEBI:86374 )
ketone hydrate (CHEBI:86374 )
a small molecule (CPD-9188 )

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	94.1 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.45	ChemAxon
logS	-0.28	ALOGPS
pKa (Strongest Acidic)	8.27	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	43.44 m³·mol⁻¹	ChemAxon
Polarizability	16.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ugi-0900000000-a0a48a02312cbe3d4bd9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-602bff3cc7435a373fd9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-2f1636985d27f0855522	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0nmi-2900000000-283bd63718dae8faa5e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-8756592ab5426261cb8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-42ca8bb47a47e7c2a050	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufr-1900000000-df9172fc149290517005	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

CPD-9188

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Ninhydrin

Chemspider ID

Not Available

ChEBI ID

86374

PubChem Compound ID

10236

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=25023609

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25577078

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25766739

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=25987134

5. https://www.ncbi.nlm.nih.gov/pubmed/?term=26074166

1H-Indene-1,3(2H)-dione, 2,2-dihydroxy- (CHEM012471)

Structure for CHEM012471: 1H-Indene-1,3(2H)-dione, 2,2-dihydroxy-