4-Hydrazinobenzoic acid hydrochloride (CED0025346)

Record Information

Version

1.0

Creation Date

2016-05-22 03:27:41 UTC

Update Date

2026-04-05 19:53:49 UTC

Accession Number

CHEM016326

Identification

Common Name

4-Hydrazinobenzoic acid hydrochloride

Class

Small Molecule

Description

4-Hydrazinobenzoic acid hydrochloride belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C7H9ClN2O2 and an average molecular weight of 188.61 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydrazinobenzoic acid	MeSH
4-Hydrazinobenzoic acid monohydrochloride	MeSH
4-Hydrazinylbenzoate hydrochloride	Generator

Chemical Formula

C₇H₉ClN₂O₂

Average Molecular Mass

188.610 g/mol

Monoisotopic Mass

188.035 g/mol

CAS Registry Number

24589-77-3

IUPAC Name

4-hydrazinylbenzoic acid hydrochloride

Traditional Name

4-hydrazinylbenzoic acid hydrochloride

SMILES

Cl.NNC1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C7H8N2O2.ClH/c8-9-6-3-1-5(2-4-6)7(10)11;/h1-4,9H,8H2,(H,10,11);1H

InChI Key

XHLQMKQBCHYRLC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
Benzoyl
Phenylhydrazine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrochloride
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Hydrazine derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	8.56 g/L	ALOGPS
logP	0.39	ALOGPS
logP	0.18	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	4.34	ChemAxon
pKa (Strongest Basic)	5.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	75.35 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	43.02 m³·mol⁻¹	ChemAxon
Polarizability	14.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-d9a65d41ca666409fea9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-d9a65d41ca666409fea9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-d9a65d41ca666409fea9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-c8b4f8202b026db71298	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-c8b4f8202b026db71298	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-c8b4f8202b026db71298	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2138.0	Log mg/kg	[1200:3800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
43	Water heaters	Appliances, HVAC & refrigerants	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
696	Nanotechnology	Industrial manufacturing & chemical processing	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	38.4575
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	50.1349
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	23.3548
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	36.9005
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	16.8154
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	45.1525
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	12.2223
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	24.6004
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	27.0137
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	23.9776
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	14.5578
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	32.0739
Click to view 3D structure	CAAX prenyl protease 2	Q9Y256	Humans	Predicted (SEA)	1.01204
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	620.458
Click to view 3D structure	Carbonic anhydrase	Q2PCB5	Dicentrarchus labrax	Predicted (SEA)	1.01204
Click to view 3D structure	O-phosphoserine sulfhydrylase	P9WP53	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	13.935
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	21.4085
Click to view 3D structure	Retinoic acid receptor beta	P10826	Humans	Predicted (SEA)	7.70707
Click to view 3D structure	Secernin-3	Q0VDG4	Humans	Predicted (SEA)	1.55698
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	27.5586
Click to view 3D structure	Retinoic acid receptor gamma	P13631	Humans	Predicted (SEA)	17.3604
Click to view 3D structure	Organic anion transporter 3	O88909	Mus musculus	Predicted (SEA)	5.0602
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	88.826
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	43.907
Click to view 3D structure	Retinoic acid receptor alpha	P10276	Humans	Predicted (SEA)	16.9711