Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

4-Chlorobenzene-1,3-diol (4-Chlororesorcinol)

4-Chlorobenzene-1,3-diol (4-Chlororesorcinol) is listed in the pharmaceutical impurity collection under CAS 95-88-5. Its represented structure has formula C6H5ClO2 and a calculated molecular weight of 144.56 g/mol.

2D chemical structure

O H C l H O

Chemical identity

Catalog name
4-Chlorobenzene-1,3-diol (4-Chlororesorcinol)
Common name
Not available
Chemical name
4-chlorobenzene-1,3-diol
CAS
95-88-5
SMILES
Oc1ccc(Cl)c(O)c1
InChI
InChI=1S/C6H5ClO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
InChIKey
JQVAPEJNIZULEK-UHFFFAOYSA-N
Associated API
Matrix - API Family Phloroglucinol

Record ID: Accef46c74a36

Computed properties

C6H5ClO2 Molecular formula
144.557 g/molMolecular weight
143.9978 DaMonoisotopic exact mass
40.46 ŲTopological polar surface area
1.7512 Calculated LogP (Wildman–Crippen)
34.7816 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 1 2 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H O 0 2 4 6 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight144.5575.09
Calculated LogP (Wildman–Crippen)1.751237.76
Topological polar surface area40.4622.14
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC6H5ClO2dimensionless
Molecular weight144.557g/mol
Monoisotopic exact mass143.9978Da
Topological polar surface area40.46Ų
Calculated LogP (Wildman–Crippen)1.7512dimensionless
Molar refractivity (Wildman–Crippen)34.7816cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)0count
Heavy atoms9count
Heteroatoms3count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area57.3231Ų
Valence electrons48count
Radical electrons0count
Bertz complexity222.2979index
Balaban J3.1717index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for 4-Chlorobenzene-1,3-diol (4-Chlororesorcinol)

Qualification and safety assessment of 4-Chlorobenzene-1,3-diol (4-Chlororesorcinol)

Explore toxicological qualification of 4-Chlorobenzene-1,3-diol (4-Chlororesorcinol) and ICH M7 mutagenic impurity assessment of 4-Chlorobenzene-1,3-diol (4-Chlororesorcinol) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 4-Chlorobenzene-1,3-diol (4-Chlororesorcinol) and acceptable intake and limit justification for 4-Chlorobenzene-1,3-diol (4-Chlororesorcinol). The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for 4-Chlorobenzene-1,3-diol (4-Chlororesorcinol)

Explore Altox services and software through the Altox Pharma-Hub.