4 - Chlorsalicylsäure (CED0000055)

Record Information

Version

1.0

Creation Date

2016-06-03 13:39:34 UTC

Update Date

2026-08-24 02:46:51 UTC

Accession Number

CHEM045757

Identification

Common Name

4 - Chlorsalicylsäure

Class

Small Molecule

Description

4 - Chlorsalicylsäure belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is a benzenoid with the formula C7H5ClO3 and an average molecular weight of 172.56 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Chloro-2-hydroxybenzoate	Generator
4-Chlorosalicylate	Generator

Chemical Formula

C₇H₅ClO₃

Average Molecular Mass

172.560 g/mol

Monoisotopic Mass

171.993 g/mol

CAS Registry Number

5106-98-9

IUPAC Name

4-chloro-2-hydroxybenzoic acid

Traditional Name

4-chloro-2-hydroxybenzoic acid

SMILES

OC(=O)C1=C(O)C=C(Cl)C=C1

InChI Identifier

InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)

InChI Key

LWXFCZXRFBUOOR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

Salicylic acid
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
4-halobenzoic acid
Halobenzoic acid
Benzoic acid
3-chlorophenol
Benzoyl
3-halophenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Chlorobenzene
Halobenzene
Aryl halide
Aryl chloride
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organochloride
Organohalogen compound
Organic oxide
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	1.97 g/L	ALOGPS
logP	2.73	ALOGPS
logP	2.58	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	2.78	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.1 m³·mol⁻¹	ChemAxon
Polarizability	15.11 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fk9-0900000000-7c3b91172c0cdef789c2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-2d816fce6729ec55f162	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0w29-4900000000-683a2288b4e45abf4a3a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00fr-0900000000-a90a7600c1c5abc8d61a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-7816a12a5400e8a79dd5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-2900000000-d4cfe5cafe81eae54733	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
1166.0	Log mg/kg	[660:2100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference

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	HTH-type transcriptional regulator MgrA	P0C1S0	Staphylococcus aureus	Predicted (SEA)	0.544945
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	77.3821
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	73.4118
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	61.6566
Click to view 3D structure	Tubulin alpha 4a	C5ISA2	Ovis aries	Predicted (SEA)	2.88042
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	337.321
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	119.265
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	40.0924
Click to view 3D structure	Hepatocyte nuclear factor 4-gamma	Q14541	Humans	Predicted (SEA)	0.700643
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	75.5916
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	54.728
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	58.3869
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	53.6381
Click to view 3D structure	Enoyl-acyl-carrier protein reductase	Q965D5	Plasmodium falciparum	Predicted (SEA)	5.29375
Click to view 3D structure	Botulinum neurotoxin type E	Q00496	Clostridium botulinum	Predicted (SEA)	3.50322
Click to view 3D structure	Transmembrane protease serine 4	Q9NRS4	Humans	Predicted (SEA)	4.7488
Click to view 3D structure	p-hydroxybenzoate hydroxylase	P00438	Pseudomonas fluorescens	Predicted (SEA)	11.9888
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	666.234
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	34.7986
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	18.3724
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	383.797
Click to view 3D structure	Cyclin-dependent kinase 5	Q00535	Humans	Predicted (SEA)	397.031
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	78.3163
Click to view 3D structure	Stromal cell-derived factor 1	P48061	Humans	Predicted (SEA)	6.85073
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P07943	Rattus norvegicus	Predicted (SEA)	26.2352