ContaminantDB: Acetamino-dantrolene

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:22:54 UTC

Update Date

2016-11-09 01:23:00 UTC

Accession Number

CHEM043868

Identification

Common Name

Acetamino-dantrolene

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

Value	Source
N-(4-(5-(((2,4-Dioxo-1-imidazolidinyl)imino)methyl)-2-furanyl)phenyl)acetamide	MeSH
N-(4-{5-[(1E)-[(4-hydroxy-2-oxo-2,5-dihydro-1H-imidazol-1-yl)imino]methyl]furan-2-yl}phenyl)ethanimidate	Generator

Chemical Formula

C₁₆H₁₄N₄O₄

Average Molecular Mass

326.312 g/mol

Monoisotopic Mass

326.102 g/mol

CAS Registry Number

41515-09-7

IUPAC Name

N-(4-{5-[(1E)-[(4-hydroxy-2-oxo-2,5-dihydro-1H-imidazol-1-yl)imino]methyl]furan-2-yl}phenyl)ethanimidic acid

Traditional Name

N-(4-{5-[(1E)-[(4-hydroxy-2-oxo-5H-imidazol-1-yl)imino]methyl]furan-2-yl}phenyl)ethanimidic acid

SMILES

[H]\C(=N/N1CC(O)=NC1=O)C1=CC=C(O1)C1=CC=C(C=C1)N=C(C)O

InChI Identifier

InChI=1S/C16H14N4O4/c1-10(21)18-12-4-2-11(3-5-12)14-7-6-13(24-14)8-17-20-9-15(22)19-16(20)23/h2-8H,9H2,1H3,(H,18,21)(H,19,22,23)/b17-8+

InChI Key

KCHQFKQLAANEFF-CAOOACKPSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Hydantoins

Alternative Parents

Substituents

Hydantoin
Alpha-amino acid or derivatives
Acetanilide
N-acetylarylamine
Anilide
N-arylamide
Monocyclic benzene moiety
Semicarbazone
Benzenoid
Dicarboximide
Furan
Semicarbazide
Heteroaromatic compound
Acetamide
Secondary carboxylic acid amide
Carbonic acid derivative
Carboxamide group
Carboxylic acid derivative
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
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	0.098 g/L	ALOGPS
logP	1.42	ALOGPS
logP	1.65	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	5	ChemAxon
pKa (Strongest Basic)	0.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	87.49 m³·mol⁻¹	ChemAxon
Polarizability	33.66 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	splash10-057i-1096000000-fd993431022a4b4a973a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08is-1291000000-d57f6ad897c4d12fb4f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9570000000-44aa1ce724f41f50aadd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0036-9046000000-c632dd440c9a66671e75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-aabbf59c388c4170c427	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-9e266c9b5b4b2c1f3ca3	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

9570580

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

Acetamino-dantrolene (CHEM043868)

Structure for CHEM043868: Acetamino-dantrolene