ContaminantDB: Ethacridine lactate hydrate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:38:22 UTC

Update Date

2016-11-09 01:15:53 UTC

Accession Number

CHEM018892

Identification

Common Name

Ethacridine lactate hydrate

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
Ethacridine lactate	Kegg
Antidiar 200	Kegg
Ethacridine lactic acid	Generator
2-Hydroxypropanoate 7-ethoxy-9-imino-9,10-dihydroacridin-3-amine hydrate	Generator
2-Hydroxypropanoic acid 7-ethoxy-9-imino-9,10-dihydroacridin-3-amine hydric acid	Generator
Acrinol hydric acid	Generator
2,5 diamino 7 Ethoxyacridine	MeSH
Ethacridine	MeSH
Fresenius brand OF ethacridine lactate	MeSH
Monohydrate ethacridine lactate	MeSH
Ethacridine lactate, monohydrate	MeSH
Cassella-med brand OF ethacridine lactate	MeSH
Acrolactine	MeSH
Cassella med brand OF ethacridine lactate	MeSH
Ethodin	MeSH
Lactate, ethacridine	MeSH
Monohydrate, ethacridine	MeSH
Rivanol	MeSH
Chinosol brand OF ethacridine lactate	MeSH
Ethacridine monohydrate	MeSH
Metifex	MeSH
neo Chinosol	MeSH
2,5-diamino-7-Ethoxyacridine	MeSH
Acrinol	MeSH
Rimaon	MeSH
Uroseptol	MeSH

Chemical Formula

C₁₈H₂₃N₃O₅

Average Molecular Mass

361.398 g/mol

Monoisotopic Mass

361.164 g/mol

CAS Registry Number

6402-23-9

IUPAC Name

2-hydroxypropanoic acid 7-ethoxy-9-imino-9,10-dihydroacridin-3-amine hydrate

Traditional Name

lactic acid rivanol hydrate

SMILES

O.CC(O)C(O)=O.CCOC1=CC2=C(NC3=C(C=CC(N)=C3)C2=N)C=C1

InChI Identifier

InChI=1S/C15H15N3O.C3H6O3.H2O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13;1-2(4)3(5)6;/h3-8H,2,16H2,1H3,(H2,17,18);2,4H,1H3,(H,5,6);1H2

InChI Key

NYEPHMYJRNWPLA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridines

Alternative Parents

Substituents

Acridine
4-aminoquinoline
Aminoquinoline
Alkyl aryl ether
Aminopyridine
Alpha-hydroxy acid
Benzenoid
Pyridine
Hydroxy acid
Heteroaromatic compound
Secondary alcohol
Azacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

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	0.19 g/L	ALOGPS
logP	2.59	ALOGPS
logP	2.28	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	18.09	ChemAxon
pKa (Strongest Basic)	12.12	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	71.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	87.45 m³·mol⁻¹	ChemAxon
Polarizability	28.25 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	splash10-03di-0009000000-80b2014cb21201709b10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0009000000-80b2014cb21201709b10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0009000000-80b2014cb21201709b10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-3698e6f54e7ca4e00d9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0009000000-3698e6f54e7ca4e00d9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0009000000-3698e6f54e7ca4e00d9c	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

DBSALT002483

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

165457

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

Ethacridine lactate hydrate (CHEM018892)

Structure for CHEM018892: Ethacridine lactate hydrate