Pharmaceutical impurity

Clevidipine Impurity 9

Clevidipine Impurity 9 is listed in the pharmaceutical impurity collection under CAS 1685245-63-9. Its represented structure has formula C10H8Cl2O and a calculated molecular weight of 215.08 g/mol.

2D chemical structure

Chemical identity

Catalog name: Clevidipine Impurity 9
Common name: Clevidipine Impurity 9
Chemical name: (E)-4-(2,3-dichlorophenyl)but-3-en-2-one
CAS: 1685245-63-9
SMILES: CC(=O)/C=C/c1cccc(Cl)c1Cl
InChI: InChI=1S/C10H8Cl2O/c1-7(13)5-6-8-3-2-4-9(11)10(8)12/h2-6H,1H3/b6-5+
InChIKey: NADXJKDCNCNFHO-AATRIKPKSA-N
Associated API: Clevidipine

Record ID: A7538099a2067

Computed properties

C10H8Cl2O Molecular formula

215.079 g/molMolecular weight

213.9952 DaMonoisotopic exact mass

17.07 Å²Topological polar surface area

3.5956 Calculated LogP (Wildman–Crippen)

56.177 cm³/molMolar refractivity (Wildman–Crippen)

1 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

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	215.079	21.13
Calculated LogP (Wildman–Crippen)	3.5956	72.33
Topological polar surface area	17.07	4.96
Hydrogen-bond acceptors	1	4.43
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C10H8Cl2O	dimensionless
Molecular weight	215.079	g/mol
Monoisotopic exact mass	213.9952	Da
Topological polar surface area	17.07	Å²
Calculated LogP (Wildman–Crippen)	3.5956	dimensionless
Molar refractivity (Wildman–Crippen)	56.177	cm³/mol
Hydrogen-bond acceptors	1	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	2	count
Heavy atoms	13	count
Heteroatoms	3	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.1	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	86.9696	Å²
Valence electrons	68	count
Radical electrons	0	count
Bertz complexity	355.9424	index
Balaban J	3.0191	index

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 Clevidipine Impurity 9

Qualification and safety assessment of Clevidipine Impurity 9

Explore toxicological qualification of Clevidipine Impurity 9 and ICH M7 mutagenic impurity assessment of Clevidipine Impurity 9 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Clevidipine Impurity 9 and acceptable intake and limit justification for Clevidipine Impurity 9. 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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