Pharmaceutical impurity

BupropionImpurity17

BupropionImpurity17 is listed in the pharmaceutical impurity collection under CAS 171202-07-6. Its represented structure has formula C9H9ClO3 and a calculated molecular weight of 200.62 g/mol.

2D chemical structure

Chemical identity

Catalog name: BupropionImpurity17
Common name: BupropionImpurity17
Chemical name: 2-(2-chlorophenyl)-2-hydroxypropanoic acid
CAS: 171202-07-6
SMILES: CC(O)(C(=O)O)c1ccccc1Cl
InChI: InChI=1S/C9H9ClO3/c1-9(13,8(11)12)6-4-2-3-5-7(6)10/h2-5,13H,1H3,(H,11,12)
InChIKey: ZEXPENITPLXFLY-UHFFFAOYSA-N

Record ID: Ae0ac85a9fc0a

Computed properties

C9H9ClO3 Molecular formula

200.621 g/molMolecular weight

200.024 DaMonoisotopic exact mass

57.53 Å²Topological polar surface area

1.6321 Calculated LogP (Wildman–Crippen)

48.6586 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. 1 potential atom stereocenters have unspecified configuration.

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	200.621	17.69
Calculated LogP (Wildman–Crippen)	1.6321	35.85
Topological polar surface area	57.53	38.00
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C9H9ClO3	dimensionless
Molecular weight	200.621	g/mol
Monoisotopic exact mass	200.024	Da
Topological polar surface area	57.53	Å²
Calculated LogP (Wildman–Crippen)	1.6321	dimensionless
Molar refractivity (Wildman–Crippen)	48.6586	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	2	count
Heavy atoms	13	count
Heteroatoms	4	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	0.2222	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	1	count
Unspecified atom stereocenters	1	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	80.5795	Å²
Valence electrons	70	count
Radical electrons	0	count
Bertz complexity	333.3866	index
Balaban J	3.2185	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 BupropionImpurity17

Qualification and safety assessment of BupropionImpurity17

Explore toxicological qualification of BupropionImpurity17 and ICH M7 mutagenic impurity assessment of BupropionImpurity17 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for BupropionImpurity17 and acceptable intake and limit justification for BupropionImpurity17. 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.

Discuss an assessment for BupropionImpurity17

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