Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Atropine sulfate EP Impurity D

Atropine sulfate EP Impurity D is listed in the pharmaceutical impurity collection. Its represented structure has formula C17H23NO4 and a calculated molecular weight of 305.37 g/mol.

2D chemical structure

N H O O O O H H H ( R ) ( R ) ( S ) ( S )

Chemical identity

Catalog name
Atropine sulfate EP Impurity D
Common name
Atropine sulfate EP Impurity D
Chemical name
[(1R,3S,5R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CAS
Not available
SMILES
CN1[C@@H]2CC(O)[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChI
InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16?/m0/s1
InChIKey
WTQYWNWRJNXDEG-FIZKIRAISA-N
Associated API
Atropine sulfate

Record ID: Ab2bec777f21a

Computed properties

C17H23NO4 Molecular formula
305.374 g/molMolecular weight
305.1627 DaMonoisotopic exact mass
70 ŲTopological polar surface area
0.9017 Calculated LogP (Wildman–Crippen)
81.3456 cm³/molMolar refractivity (Wildman–Crippen)
5 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

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 5 10 15 20 Number of atoms

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
DescriptorValuePercentile
Molecular weight305.37445.78
Calculated LogP (Wildman–Crippen)0.901723.95
Topological polar surface area7049.95
Hydrogen-bond acceptors565.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC17H23NO4dimensionless
Molecular weight305.374g/mol
Monoisotopic exact mass305.1627Da
Topological polar surface area70Ų
Calculated LogP (Wildman–Crippen)0.9017dimensionless
Molar refractivity (Wildman–Crippen)81.3456cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors2count
Rotatable bonds (strict)4count
Heavy atoms22count
Heteroatoms5count
Rings3count
Aromatic rings1count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5882fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters5count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms2count
Labute approximate surface area130.0575Ų
Valence electrons120count
Radical electrons0count
Bertz complexity520.65index
Balaban J1.6459index

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 Atropine sulfate EP Impurity D

Qualification and safety assessment of Atropine sulfate EP Impurity D

Explore toxicological qualification of Atropine sulfate EP Impurity D and ICH M7 mutagenic impurity assessment of Atropine sulfate EP Impurity D for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Atropine sulfate EP Impurity D and acceptable intake and limit justification for Atropine sulfate EP Impurity D. 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 Atropine sulfate EP Impurity D

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