Pharmaceutical impurity

Phenacetin Impurity 13

Phenacetin Impurity 13 is listed in the pharmaceutical impurity collection under CAS 102236-24-8. Its represented structure has formula C8H8ClNO3 and a calculated molecular weight of 201.61 g/mol.

2D chemical structure

Chemical identity

Catalog name: Phenacetin Impurity 13
Common name: Phenacetin Impurity 13
Chemical name: 4-chloro-1-ethoxy-2-nitrobenzene
CAS: 102236-24-8
SMILES: CCOc1ccc(Cl)cc1[N+](=O)[O-]
InChI: InChI=1S/C8H8ClNO3/c1-2-13-8-4-3-6(9)5-7(8)10(11)12/h3-5H,2H2,1H3
InChIKey: SKMDJPLCXWZTCN-UHFFFAOYSA-N
Associated API: Phenacetin

Record ID: A3387d0c3ddaf

Computed properties

C8H8ClNO3 Molecular formula

201.609 g/molMolecular weight

201.0193 DaMonoisotopic exact mass

52.37 Å²Topological polar surface area

2.6469 Calculated LogP (Wildman–Crippen)

49.2754 cm³/molMolar refractivity (Wildman–Crippen)

3 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	201.609	17.87
Calculated LogP (Wildman–Crippen)	2.6469	55.09
Topological polar surface area	52.37	33.37
Hydrogen-bond acceptors	3	33.13
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	3	37.08

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C8H8ClNO3	dimensionless
Molecular weight	201.609	g/mol
Monoisotopic exact mass	201.0193	Da
Topological polar surface area	52.37	Å²
Calculated LogP (Wildman–Crippen)	2.6469	dimensionless
Molar refractivity (Wildman–Crippen)	49.2754	cm³/mol
Hydrogen-bond acceptors	3	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	3	count
Heavy atoms	13	count
Heteroatoms	5	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	0.25	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	80.2311	Å²
Valence electrons	70	count
Radical electrons	0	count
Bertz complexity	327.1652	index
Balaban J	3.1042	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 Phenacetin Impurity 13

Qualification and safety assessment of Phenacetin Impurity 13

Explore toxicological qualification of Phenacetin Impurity 13 and ICH M7 mutagenic impurity assessment of Phenacetin Impurity 13 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Phenacetin Impurity 13 and acceptable intake and limit justification for Phenacetin Impurity 13. 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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