ContaminantDB: 2H-Azepin-2-one, 1,1'-(1,3-phenylenedicarbonyl)bis[hexahydro-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:37:30 UTC

Update Date

2016-11-09 01:15:06 UTC

Accession Number

CHEM014869

Identification

Common Name

2H-Azepin-2-one, 1,1'-(1,3-phenylenedicarbonyl)bis[hexahydro-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄N₂O₄

Average Molecular Mass

356.422 g/mol

Monoisotopic Mass

356.174 g/mol

CAS Registry Number

7381-13-7

IUPAC Name

1-[3-(2-oxoazepane-1-carbonyl)benzoyl]azepan-2-one

Traditional Name

1-[3-(2-oxoazepane-1-carbonyl)benzoyl]azepan-2-one

SMILES

O=C(N1CCCCCC1=O)C1=CC(=CC=C1)C(=O)N1CCCCCC1=O

InChI Identifier

InChI=1S/C20H24N2O4/c23-17-10-3-1-5-12-21(17)19(25)15-8-7-9-16(14-15)20(26)22-13-6-2-4-11-18(22)24/h7-9,14H,1-6,10-13H2

InChI Key

HXZRLUTUNSQNCG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids and derivatives

Alternative Parents

Substituents

Benzoic acid or derivatives
Benzoyl
Caprolactam
Azepane
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Lactam
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.09 g/L	ALOGPS
logP	2.56	ALOGPS
logP	2.33	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	74.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.33 m³·mol⁻¹	ChemAxon
Polarizability	38.01 Å³	ChemAxon
Number of Rings	3	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	splash10-0a4i-0029000000-ff1ecb331fa5f0b778ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aou-0195000000-9a38094627b107ae58d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-6930000000-a704fbc4659811769e09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-790128d9b400fac651d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-0609000000-831e8b927192018248c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06y9-1193000000-a8db3fb2a9d8f8114663	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

81857

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

2H-Azepin-2-one, 1,1'-(1,3-phenylenedicarbonyl)bis[hexahydro- (CHEM014869)

Structure for CHEM014869: 2H-Azepin-2-one, 1,1'-(1,3-phenylenedicarbonyl)bis[hexahydro-