ContaminantDB: Norbormide

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:41:10 UTC

Update Date

2016-11-09 01:09:19 UTC

Accession Number

CHEM004323

Identification

Common Name

Norbormide

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
5-(alpha-Hydroxy-alpha-2-pyridylbenzyl)-7- (alpha-2-pyridylbenzylidene)-5-norbornene-2,3- dicarboximide	MeSH
Norbormide, (3aalpha,4alpha,5(s*),7alpha,7aalpha,8Z)-(+-)-isomer	MeSH
Raticate	MeSH
Shoxin	MeSH
Norbormide, (3aalpha,4beta,5(s*),7beta,7aalpha,8E)-(+-)-isomer	MeSH
Norbormide, (8Z)-isomer	MeSH
Norbormide, (3aalpha,4beta,5(r*),7beta,7aalpha,8E)-(+-)-isomer	MeSH
Norbormide, (3aalpha,4alpha,5(r*),7alpha,7aalpha,8E)-(+-)-isomer	MeSH
Norbormide monohydrochloride	MeSH
Norbormide, (3aalpha,4beta,5(s*),7beta,7aalpha,8Z)-(+-)-isomer	MeSH
Norbormide, (3aalpha,4alpha,5(r*),7alpha,7aalpha,8Z)-(+-)-isomer	MeSH
Norbormide, (3aalpha,4alpha,5(s*),7alpha,7aalpha,8E)-(+-)-isomer	MeSH

Chemical Formula

C₃₃H₂₅N₃O₃

Average Molecular Mass

511.581 g/mol

Monoisotopic Mass

511.190 g/mol

CAS Registry Number

991-42-4

IUPAC Name

(10E)-5-hydroxy-9-[hydroxy(phenyl)(pyridin-2-yl)methyl]-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one

Traditional Name

norbormide

SMILES

OC1=NC(=O)C2C1C1C=C(C2\C1=C(/C1=CC=CC=C1)C1=CC=CC=N1)C(O)(C1=CC=CC=C1)C1=CC=CC=N1

InChI Identifier

InChI=1S/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)/b27-26+

InChI Key

DNTHHIVFNQZZRD-CYYJNZCTSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Isoindolone
Isoindoline
Isoindole or derivatives
Monocyclic benzene moiety
Pyridine
Pyrrolidone
2-pyrrolidone
Benzenoid
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Pyrrolidine
Heteroaromatic compound
Tertiary alcohol
Lactam
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Alcohol
Aromatic alcohol
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	0.0022 g/L	ALOGPS
logP	4.4	ALOGPS
logP	3.42	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	5.19	ChemAxon
pKa (Strongest Basic)	4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	156.59 m³·mol⁻¹	ChemAxon
Polarizability	53.88 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-03di-0000490000-ea102c9f106eb5db5f07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-0002930000-b9e9e68819240995ee9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-2249700000-f27dfd39a8cb177fe405	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0100190000-fb081aca8e704d5eb880	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03e9-3602890000-de18a176fccc5408af64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9300300000-430806e7e8718a03355d	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

12399560

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

Norbormide (CHEM004323)

Structure for CHEM004323: Norbormide