ContaminantDB: Diphenylhydantoin sodium

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:48:19 UTC

Update Date

2016-11-09 01:15:30 UTC

Accession Number

CHEM016943

Identification

Common Name

Diphenylhydantoin sodium

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phenytoin sodium for injection	Kegg
Aleviatin	Kegg
Dilantin	Kegg
Sodium 2-hydroxy-4,4-diphenyl-4H-imidazol-5-olic acid	Generator
5,5-Diphenylhydantoin	MeSH
Phenytoin pfizer brand	MeSH
Phenytoin phizer brand	MeSH
Dihydan	MeSH
Epamin	MeSH
Fenitoin	MeSH
Phizer brand OF phenytoin	MeSH
Difenin	MeSH
Diphenylhydantoinate, sodium	MeSH
Epanutin	MeSH
Hydantol	MeSH
Park davis brand OF phenytoin	MeSH
Phenytoin	MeSH
Sodium diphenylhydantoinate	MeSH
Antisacer	MeSH
Diphenylhydantoin	MeSH
Pfizer brand OF phenytoin	MeSH

Chemical Formula

C₁₅H₁₁N₂NaO₂

Average Molecular Mass

274.250 g/mol

Monoisotopic Mass

274.072 g/mol

CAS Registry Number

630-93-3

IUPAC Name

sodium 2-hydroxy-4,4-diphenyl-4H-imidazol-5-olate

Traditional Name

sodium 2-hydroxy-5,5-diphenylimidazol-4-olate

SMILES

[Na+].OC1=NC(C([O-])=N1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H12N2O2.Na/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10H,(H2,16,17,18,19);/q;+1/p-1

InChI Key

FJPYVLNWWICYDW-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Phenylhydantoins

Alternative Parents

Substituents

Diphenylmethane
5-phenylhydantoin
Phenylimidazolidine
Alpha-amino acid or derivatives
5-monosubstituted hydantoin
N-acyl urea
Ureide
Benzenoid
Monocyclic benzene moiety
Carbonic acid derivative
Azacycle
Organic alkali metal salt
Organic 1,3-dipolar compound
Carbene-type 1,3-dipolar compound
Carboxylic acid derivative
Organic sodium salt
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic salt
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	0.0088 g/L	ALOGPS
logP	2.84	ALOGPS
logP	3.4	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	-0.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.01 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.78 m³·mol⁻¹	ChemAxon
Polarizability	25.34 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	splash10-004i-0090000000-9e4cf40ffab2e58e852d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0290000000-8e1e9746008d010f6d62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-3910000000-62f6647c515c051e8a64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-fb4dad83eddac759df43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1290000000-3b460caecea0f0ee3f39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-360fc76e12ff86352e94	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

DBSALT000139

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

12425

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

Diphenylhydantoin sodium (CHEM016943)

Structure for CHEM016943: Diphenylhydantoin sodium