Database / API & reference standards
API & reference standardsMorphine Hemisulfate Pentahemihydrate
Morphine Hemisulfate Pentahemihydrate is listed in the API and reference-standard collection under CAS 6211-15-0. Its represented structure has formula C34H50N2O15S and a calculated molecular weight of 758.84 g/mol.
2D chemical structure
Chemical identity
- Catalog name
- Morphine Hemisulfate Pentahemihydrate
- Common name
- Morphine Hemisulfate Pentahemihydrate
- Chemical name
- Not available
- CAS
- 6211-15-0
- SMILES
- CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O.O.O.O.O.O=S(=O)(O)O
- InChI
- InChI=1S/2C17H19NO3.H2O4S.5H2O/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4;;;;;/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4);5*1H2/t2*10-,11+,13-,16-,17-;;;;;;/m00....../s1
- InChIKey
- GRVOTVYEFDAHCL-RTSZDRIGSA-N
- Associated API
- Hydromorphone Hydrochloride; Dihydrocodeine Hydrogen Tartrate; Ethylmorphine Hydrochloride; Codeine Monohydrate; Hydrocodone Hydrogen Tartrate 2.5-Hydrate; Pholcodine Monohydrate; Morphine Sulphate | Codeine Monohydrate; Morphine Sulfate Pentahydrate; Hydrocodone Hydrogen Tartrate 2.5-Hydrate; Dihydrocodeine Hydrogen Tartrate; Morphine Sulphate; Hydromorphone Hydrochloride; Pholcodine Monohydrate; Ethylmorphine Hydrochloride | Morphine Sulphate; Hydromorphone Hydrochloride; Pholcodine Monohydrate; Codeine Monohydrate; Dihydrocodeine Hydrogen Tartrate; Hydrocodone Hydrogen Tartrate 2.5-Hydrate; Ethylmorphine Hydrochloride | Pholcodine Monohydrate; Dihydrocodeine Hydrogen Tartrate; Codeine Monohydrate; Morphine Sulphate; Hydromorphone Hydrochloride; Ethylmorphine Hydrochloride; Hydrocodone Hydrogen Tartrate 2.5-Hydrate | Hydromorphone Hydrochloride; Ethylmorphine Hydrochloride; Codeine Monohydrate; Hydrocodone Hydrogen Tartrate 2.5-Hydrate; Morphine Sulphate; Pholcodine Monohydrate; Dihydrocodeine Hydrogen Tartrate | Hydromorphone Hydrochloride; Ethylmorphine Hydrochloride; Hydrocodone Hydrogen Tartrate 2.5-Hydrate; Pholcodine Monohydrate; Dihydrocodeine Hydrogen Tartrate; Codeine Monohydrate; Morphine Sulphate; Morphine Sulfate Pentahydrate | Ethylmorphine Hydrochloride; Dihydrocodeine Hydrogen Tartrate; Morphine Sulphate; Pholcodine Monohydrate; Hydrocodone Hydrogen Tartrate 2.5-Hydrate; Hydromorphone Hydrochloride; Codeine Monohydrate
Record ID: A067c849dff68
Computed properties
C34H50N2O15S Molecular formula
758.84 g/molMolecular weight
758.2932 DaMonoisotopic exact mass
337.96 ŲTopological polar surface area
-2.3801 Calculated LogP (Wildman–Crippen)
187.3996 cm³/molMolar refractivity (Wildman–Crippen)
10 countHydrogen-bond acceptors
6 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 8 disconnected components. Calculations retain all represented components.
Molecular descriptor profile
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 | 758.84 | 96.15 |
| Calculated LogP (Wildman–Crippen) | -2.3801 | 3.50 |
| Topological polar surface area | 337.96 | 98.94 |
| Hydrogen-bond acceptors | 10 | 93.21 |
| Hydrogen-bond donors | 6 | 96.36 |
| Rotatable bonds (strict) | 0 | 3.45 |
Complete molecular descriptors
| Property | Calculated value | Unit / type |
|---|---|---|
| Molecular formula | C34H50N2O15S | dimensionless |
| Molecular weight | 758.84 | g/mol |
| Monoisotopic exact mass | 758.2932 | Da |
| Topological polar surface area | 337.96 | Ų |
| Calculated LogP (Wildman–Crippen) | -2.3801 | dimensionless |
| Molar refractivity (Wildman–Crippen) | 187.3996 | cm³/mol |
| Hydrogen-bond acceptors | 10 | count |
| Hydrogen-bond donors | 6 | count |
| Rotatable bonds (strict) | 0 | count |
| Heavy atoms | 52 | count |
| Heteroatoms | 18 | count |
| Rings | 10 | count |
| Aromatic rings | 2 | count |
| Aliphatic rings | 8 | count |
| Saturated rings | 2 | count |
| Aromatic heterocycles | 0 | count |
| Aliphatic heterocycles | 4 | count |
| Saturated heterocycles | 2 | count |
| Aromatic carbocycles | 2 | count |
| Aliphatic carbocycles | 4 | count |
| Fraction of sp³ carbon atoms | 0.5294 | fraction |
| Formal charge | 0 | e |
| Disconnected components | 8 | count |
| Isotopically specified atoms | 0 | count |
| Potential atom stereocenters | 10 | count |
| Unspecified atom stereocenters | 0 | count |
| Spiro atoms | 2 | count |
| Bridgehead atoms | 4 | count |
| Labute approximate surface area | 300.0624 | Ų |
| Valence electrons | 292 | count |
| Radical electrons | 0 | count |
| Bertz complexity | 1,700.3698 | 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 Morphine Hemisulfate Pentahemihydrate
PDE, HBEL and impurity assessment for Morphine Hemisulfate Pentahemihydrate
For a substance-specific assessment, request a PDE report for Morphine Hemisulfate Pentahemihydrate or explore HBEL derivation for Morphine Hemisulfate Pentahemihydrate. These services address exposure limits using toxicological evidence and the intended use of the substance.
For pharmaceutical development, explore prediction of degradation products of Morphine Hemisulfate Pentahemihydrate and qualification of impurities related to Morphine Hemisulfate Pentahemihydrate.
Related Altox services and technical resources
- PDE calculation
- PDE report
- PDE assessment
- PDE derivation
- Permitted daily exposure
- HBEL value
- ADE value
- Prediction of degradation products and degradation pathways
- Ames prediction and ICH M7 assessment
- Genotoxic impurity assessment
- Mutagenic impurity assessment
- QSAR mutagenicity
- Non-mutagenic impurities assessment
- Qualification of impurities and degradation products
- Read-across
Other catalogue designations with the same represented structure
These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.
- Morphine Hemisulphate Pentahemihydrate
- Apomorphine impurity B (morphine sulfate)
- Cocaine Hydrochloride Imp. B (EP) as Hemisulphate Pentahemi- hydrate: Morphine Hemisulphate Pentahemi- hydrate
- Dihydrocodeine Hydrogen Tartrate Imp. B (EP) as Hemisulphate Pentahemihydrate: Morphine Hemisulphate Pentahemihydrate
- Ethylmorphine Hydrochloride Imp. B (EP) as Hemisulphate Pentahemihydrate: Morphine Hemisulphate Pentahemihydrate
- Hydrocodone Hydrogen Tartrate 2.5-Hydrate Imp. A (EP) as Hemisulphate Pentahemihydrate: Morphine Hemisulphate Pentahemihydrate
- Hydromorphone Hydrochloride Imp. C (EP) as Hemisulphate Pentahemi- hydrate: Morphine Hemisulphate Pentahemi- hydrate
- Morphine for system suitability
- Morphine sulfate
- Pholcodine Imp. A (EP) as Hemisulphate Pentahemi- hydrate: Morphine Hemisulphate Pentahemi- hydrate
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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