Pharmaceutical impurity

Avatrombopag Impurity 27

Avatrombopag Impurity 27 is listed in the pharmaceutical impurity collection under CAS 34730-20-6. Its represented structure has formula C6H5ClOS and a calculated molecular weight of 160.62 g/mol.

2D chemical structure

Chemical identity

Catalog name: Avatrombopag Impurity 27
Common name: Avatrombopag Impurity 27
Chemical name: 1-(4-chlorothiophen-2-yl)ethanone
CAS: 34730-20-6
SMILES: CC(=O)c1cc(Cl)cs1
InChI: InChI=1S/C6H5ClOS/c1-4(8)6-2-5(7)3-9-6/h2-3H,1H3
InChIKey: FKESGQASARHBDC-UHFFFAOYSA-N
Associated API: Avatrombopag

Record ID: A294d8c7c6cab

Computed properties

C6H5ClOS Molecular formula

160.625 g/molMolecular weight

159.975 DaMonoisotopic exact mass

17.07 Å²Topological polar surface area

2.6041 Calculated LogP (Wildman–Crippen)

39.3335 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

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	160.625	7.98
Calculated LogP (Wildman–Crippen)	2.6041	54.31
Topological polar surface area	17.07	4.96
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	1	12.12

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C6H5ClOS	dimensionless
Molecular weight	160.625	g/mol
Monoisotopic exact mass	159.975	Da
Topological polar surface area	17.07	Å²
Calculated LogP (Wildman–Crippen)	2.6041	dimensionless
Molar refractivity (Wildman–Crippen)	39.3335	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	1	count
Heavy atoms	9	count
Heteroatoms	3	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	1	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.1667	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	62.2664	Å²
Valence electrons	48	count
Radical electrons	0	count
Bertz complexity	228.7167	index
Balaban J	2.9776	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 Avatrombopag Impurity 27

Qualification and safety assessment of Avatrombopag Impurity 27

Explore toxicological qualification of Avatrombopag Impurity 27 and ICH M7 mutagenic impurity assessment of Avatrombopag Impurity 27 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Avatrombopag Impurity 27 and acceptable intake and limit justification for Avatrombopag Impurity 27. 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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