Pharmaceutical impurity

Atomoxetine EP Impurity B (Hydrochloride)

Atomoxetine EP Impurity B (Hydrochloride) is listed in the pharmaceutical impurity collection under CAS 82857-39-4. Its represented structure has formula C17H22ClNO and a calculated molecular weight of 291.82 g/mol.

2D chemical structure

Chemical identity

Catalog name: Atomoxetine EP Impurity B (Hydrochloride)
Common name: Atomoxetine EP Impurity B (Hydrochloride)
Chemical name: (3S)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;hydrochloride
CAS: 82857-39-4
SMILES: CNCC[C@H](Oc1ccccc1C)c1ccccc1.Cl
InChI: InChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m0./s1
InChIKey: LUCXVPAZUDVVBT-LMOVPXPDSA-N
Associated API: Atomoxetine

Record ID: A06b82cbc449c

Computed properties

C17H22ClNO Molecular formula

291.822 g/molMolecular weight

291.139 DaMonoisotopic exact mass

21.26 Å²Topological polar surface area

4.1464 Calculated LogP (Wildman–Crippen)

86.7817 cm³/molMolar refractivity (Wildman–Crippen)

2 countHydrogen-bond acceptors

1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 2 disconnected components. Calculations retain all represented components.

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	291.822	41.75
Calculated LogP (Wildman–Crippen)	4.1464	80.29
Topological polar surface area	21.26	7.68
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	6	69.73

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C17H22ClNO	dimensionless
Molecular weight	291.822	g/mol
Monoisotopic exact mass	291.139	Da
Topological polar surface area	21.26	Å²
Calculated LogP (Wildman–Crippen)	4.1464	dimensionless
Molar refractivity (Wildman–Crippen)	86.7817	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	6	count
Heavy atoms	20	count
Heteroatoms	3	count
Rings	2	count
Aromatic rings	2	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	2	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.2941	fraction
Formal charge	0	e
Disconnected components	2	count
Isotopically specified atoms	0	count
Potential atom stereocenters	1	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	127.1297	Å²
Valence electrons	108	count
Radical electrons	0	count
Bertz complexity	501.353	index
Balaban J	0	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 Atomoxetine EP Impurity B (Hydrochloride)

Qualification and safety assessment of Atomoxetine EP Impurity B (Hydrochloride)

Explore toxicological qualification of Atomoxetine EP Impurity B (Hydrochloride) and ICH M7 mutagenic impurity assessment of Atomoxetine EP Impurity B (Hydrochloride) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Atomoxetine EP Impurity B (Hydrochloride) and acceptable intake and limit justification for Atomoxetine EP Impurity B (Hydrochloride). The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

ent S-(+) Atomoxetine HCl

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 Atomoxetine EP Impurity B (Hydrochloride)

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