ContaminantDB: Hydralazine hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:50:03 UTC

Update Date

2016-11-09 01:15:43 UTC

Accession Number

CHEM018007

Identification

Common Name

Hydralazine hydrochloride

Class

Small Molecule

Description

The hydrochloride salt of hydralazine; a direct-acting vasodilator that is used as an antihypertensive agent.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1(2H)-Phthalazinone hydrazone hydrochloride	ChEBI
1-Hydrazinophthalazine hydrochloride	ChEBI
1-Hydrazinophthalazine monohydrochloride	ChEBI
Hydralazine chloride	ChEBI
Hydralazine HCL	ChEBI
Hydralazine monohydrochloride	ChEBI
Phthalazinone hydrazone monohydrochloride	ChEBI
Apresoline	Kegg
Apressoline	MeSH
Apressin	MeSH
Hydrazinophthalazine	MeSH
Hydralazine	MeSH
Hydrallazin	MeSH
Hydralazine mono hydrochloride	MeSH
Hydralazine mono-hydrochloride	MeSH
Nepresol	MeSH
mono-Hydrochloride, hydralazine	MeSH
Hydrochloride, hydralazine	MeSH

Chemical Formula

C₈H₉ClN₄

Average Molecular Mass

196.637 g/mol

Monoisotopic Mass

196.052 g/mol

CAS Registry Number

304-20-1

IUPAC Name

1-hydrazinylidene-1,2-dihydrophthalazine hydrochloride

Traditional Name

1(2H)-phthalazinone hydrazone hydrochloride

SMILES

Cl.NN=C1NN=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C8H8N4.ClH/c9-11-8-7-4-2-1-3-6(7)5-10-12-8;/h1-5H,9H2,(H,11,12);1H

InChI Key

ZUXNZUWOTSUBMN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phthalazines. Phthalazines are compounds containing a phthalazine moiety, which consists of a benzene ring fused to a pyridazine, forming a 2,3-benzodiazine skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phthalazines

Alternative Parents

Substituents

Phthalazine
Imidolactam
Benzenoid
Pyridazine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Hydrochloride
Organonitrogen compound
Hydrazine derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydrochloride (CHEBI:31672 )

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	1.59 g/L	ALOGPS
logP	0.78	ALOGPS
logP	0.83	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	10.92	ChemAxon
pKa (Strongest Basic)	2.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.77 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	59.33 m³·mol⁻¹	ChemAxon
Polarizability	16.09 Å³	ChemAxon
Number of Rings	2	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	splash10-0002-0900000000-1cf950a4a25ee0f3e453	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-1cf950a4a25ee0f3e453	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0900000000-1cf950a4a25ee0f3e453	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-1d7c2bc15ebd1132c7eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-1d7c2bc15ebd1132c7eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0900000000-1d7c2bc15ebd1132c7eb	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

DBSALT000792

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

Hydralazine

Chemspider ID

Not Available

ChEBI ID

31672

PubChem Compound ID

9351

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=808562

Hydralazine hydrochloride (CHEM018007)

Structure for CHEM018007: Hydralazine hydrochloride