ContaminantDB: 7-ethoxyacridine-3,9-diamine

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:00:34 UTC

Update Date

2016-11-09 01:22:43 UTC

Accession Number

CHEM042601

Identification

Common Name

7-ethoxyacridine-3,9-diamine

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ophosept	Kegg
2,5 diamino 7 Ethoxyacridine	MeSH
2,5-diamino-7-Ethoxyacridine	MeSH
Acrinol	MeSH
Acrolactine	MeSH
Cassella med brand OF ethacridine lactate	MeSH
Cassella-med brand OF ethacridine lactate	MeSH
Chinosol brand OF ethacridine lactate	MeSH
Ethacridine lactate	MeSH
Ethacridine lactate, monohydrate	MeSH
Ethacridine monohydrate	MeSH
Ethodin	MeSH
Fresenius brand OF ethacridine lactate	MeSH
Lactate, ethacridine	MeSH
Metifex	MeSH
Monohydrate ethacridine lactate	MeSH
Monohydrate, ethacridine	MeSH
neo Chinosol	MeSH
Rimaon	MeSH
Rivanol	MeSH
Uroseptol	MeSH
Ethacridine	MeSH

Chemical Formula

C₁₅H₁₅N₃O

Average Molecular Mass

253.305 g/mol

Monoisotopic Mass

253.122 g/mol

CAS Registry Number

37222-28-9

IUPAC Name

7-ethoxy-9-imino-9,10-dihydroacridin-3-amine

Traditional Name

rivanol

SMILES

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

InChI Identifier

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

InChI Key

CIKWKGFPFXJVGW-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
Pyridine
Benzenoid
Heteroaromatic compound
Ether
Azacycle
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic oxygen compound
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	0.19 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	2	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-0590000000-22b194e7a280cdce629c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-0090000000-76422cd19b0ebf75c1e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-0e78cbdba1702c2a26b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06r5-0970000000-b351cc84bc05e1d70355	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-03b9dda56c71b0611105	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uk9-0090000000-4586f8b921254496679e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-0390000000-274d14193141afba5ca1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-3501219bd49c1828dfaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-1abee0b00d444bed9f49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08na-0690000000-4fedf3425a30f2c8b273	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-68b3b29b44ddc8a1c110	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-0090000000-bfd86e9be0e5430bb94e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0592-0970000000-bf25bf7f6a3fabce94bf	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

DB13190

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

2017

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

7-ethoxyacridine-3,9-diamine (CHEM042601)

Structure for CHEM042601: 7-ethoxyacridine-3,9-diamine