ContaminantDB: Hydroxytacrine maleate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:02:27 UTC

Update Date

2016-11-09 01:15:44 UTC

Accession Number

CHEM018167

Identification

Common Name

Hydroxytacrine maleate

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
Mentane	Kegg
(2Z)-But-2-enedioate; 9-imino-1,2,3,4,9,10-hexahydroacridin-1-ol	Generator
Velnacrine maleic acid	Generator
1,2,3,4-tetrahydro-9-Aminoacridine-1-ol	MeSH
9-amino-1,2,3,4-Tetrahydroacridin-1-ol	MeSH
1,2,3,4-tetrahydro-9-Aminoacridin-1-ol maleate	MeSH
1-Hydroxytacrine	MeSH
9-ATHCO	MeSH
Velnacrine	MeSH
(2Z)-But-2-enedioate
9-imino-1,2,3,4,9,10-hexahydroacridin-1-ol

Chemical Formula

C₁₇H₁₈N₂O₅

Average Molecular Mass

330.340 g/mol

Monoisotopic Mass

330.122 g/mol

CAS Registry Number

118909-22-1

IUPAC Name

(2Z)-but-2-enedioic acid; 9-imino-1,2,3,4,9,10-hexahydroacridin-1-ol

Traditional Name

9-imino-2,3,4,10-tetrahydro-1H-acridin-1-ol; maleic acid

SMILES

[H]\C(=C(/[H])C(O)=O)C(O)=O.OC1CCCC2=C1C(=N)C1=CC=CC=C1N2

InChI Identifier

InChI=1S/C13H14N2O.C4H4O4/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13;5-3(6)1-2-4(7)8/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1-

InChI Key

NEEKVKZFYBQFGT-BTJKTKAUSA-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
Aminoquinoline
4-aminoquinoline
Aminopyridine
Dicarboxylic acid or derivatives
Pyridine
Fatty acyl
Fatty acid
Benzenoid
Unsaturated fatty acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxide
Alcohol
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Primary amine
Hydrocarbon derivative
Amine
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	0.27 g/L	ALOGPS
logP	1.46	ALOGPS
logP	-0.41	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	15.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	56.11 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	76.51 m³·mol⁻¹	ChemAxon
Polarizability	23.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-001i-0009000000-83fb9a271d1564f71816	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0009000000-83fb9a271d1564f71816	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0009000000-83fb9a271d1564f71816	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-9cd5e47411db0aef25cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0009000000-9cd5e47411db0aef25cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0009000000-9cd5e47411db0aef25cd	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

5702293

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

Hydroxytacrine maleate (CHEM018167)

Structure for CHEM018167: Hydroxytacrine maleate