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API & reference standards

Atropine Sulfate

Atropine Sulfate is listed in the API and reference-standard collection under CAS 5908-99-6. Its represented structure has formula C34H50N2O11S and a calculated molecular weight of 694.84 g/mol.

2D chemical structure

N O O H O N O O H O H 2 O O S O H O O H H H H H ( R ) ( S ) ( R ) ( R ) ( R ) ( S ) ( R ) ( R )

Chemical identity

Catalog name
Atropine Sulfate
Common name
Atropine Sulfate
Chemical name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrate
CAS
5908-99-6
SMILES
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2.CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2.O.O=S(=O)(O)O
InChI
InChI=1S/2C17H23NO3.H2O4S.H2O/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4;/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4);1H2/t2*13-,14+,15+,16-;;/m00../s1
InChIKey
JPKKQJKQTPNWTR-ILCVFVKGSA-N

Record ID: A57ab53a7cdec

Computed properties

C34H50N2O11S Molecular formula
694.844 g/molMolecular weight
694.3135 DaMonoisotopic exact mass
205.64 ŲTopological polar surface area
2.3843 Calculated LogP (Wildman–Crippen)
177.7028 cm³/molMolar refractivity (Wildman–Crippen)
10 countHydrogen-bond acceptors
4 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 4 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 15 30 45 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 weight694.84494.80
Calculated LogP (Wildman–Crippen)2.384349.92
Topological polar surface area205.6495.66
Hydrogen-bond acceptors1093.21
Hydrogen-bond donors489.70
Rotatable bonds (strict)882.26

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC34H50N2O11Sdimensionless
Molecular weight694.844g/mol
Monoisotopic exact mass694.3135Da
Topological polar surface area205.64Ų
Calculated LogP (Wildman–Crippen)2.3843dimensionless
Molar refractivity (Wildman–Crippen)177.7028cm³/mol
Hydrogen-bond acceptors10count
Hydrogen-bond donors4count
Rotatable bonds (strict)8count
Heavy atoms48count
Heteroatoms14count
Rings6count
Aromatic rings2count
Aliphatic rings4count
Saturated rings4count
Aromatic heterocycles0count
Aliphatic heterocycles4count
Saturated heterocycles4count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5882fraction
Formal charge0e
Disconnected components4count
Isotopically specified atoms0count
Potential atom stereocenters8count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms4count
Labute approximate surface area282.2765Ų
Valence electrons268count
Radical electrons0count
Bertz complexity1,270.8138index
Balaban J0index

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

PDE, HBEL and impurity assessment for Atropine Sulfate

For a substance-specific assessment, request a PDE report for Atropine Sulfate or explore HBEL derivation for Atropine Sulfate. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Atropine Sulfate and qualification of impurities related to Atropine Sulfate.

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.

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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