Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

1-(3,5-Dichlorophenyl) propane-1,2-dione

1-(3,5-Dichlorophenyl) propane-1,2-dione is listed in the pharmaceutical impurity collection under CAS 386715-49-7. Its represented structure has formula C9H6Cl2O2 and a calculated molecular weight of 217.05 g/mol.

2D chemical structure

O O C l C l

Chemical identity

Catalog name
1-(3,5-Dichlorophenyl) propane-1,2-dione
Common name
1-(3,5-Dichlorophenyl) propane-1,2-dione
Chemical name
1-(3,5-dichlorophenyl)propane-1,2-dione
CAS
386715-49-7
SMILES
CC(=O)C(=O)c1cc(Cl)cc(Cl)c1
InChI
InChI=1S/C9H6Cl2O2/c1-5(12)9(13)6-2-7(10)4-8(11)3-6/h2-4H,1H3
InChIKey
WWMMJQWHEMLODX-UHFFFAOYSA-N

Record ID: A38c0364c00bd

Computed properties

C9H6Cl2O2 Molecular formula
217.051 g/molMolecular weight
215.9745 DaMonoisotopic exact mass
34.14 ŲTopological polar surface area
2.7651 Calculated LogP (Wildman–Crippen)
51.4735 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
0 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 8 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 weight217.05121.63
Calculated LogP (Wildman–Crippen)2.765157.23
Topological polar surface area34.1416.37
Hydrogen-bond acceptors215.92
Hydrogen-bond donors011.28
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC9H6Cl2O2dimensionless
Molecular weight217.051g/mol
Monoisotopic exact mass215.9745Da
Topological polar surface area34.14Ų
Calculated LogP (Wildman–Crippen)2.7651dimensionless
Molar refractivity (Wildman–Crippen)51.4735cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)2count
Heavy atoms13count
Heteroatoms4count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1111fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area85.4558Ų
Valence electrons68count
Radical electrons0count
Bertz complexity351.6275index
Balaban J3.1536index

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 1-(3,5-Dichlorophenyl) propane-1,2-dione

Qualification and safety assessment of 1-(3,5-Dichlorophenyl) propane-1,2-dione

Explore toxicological qualification of 1-(3,5-Dichlorophenyl) propane-1,2-dione and ICH M7 mutagenic impurity assessment of 1-(3,5-Dichlorophenyl) propane-1,2-dione for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 1-(3,5-Dichlorophenyl) propane-1,2-dione and acceptable intake and limit justification for 1-(3,5-Dichlorophenyl) propane-1,2-dione. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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.

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