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API & reference standards

Metaproterenol Sulfate

Metaproterenol Sulfate is listed in the API and reference-standard collection. Its represented structure has formula C22H36N2O10S and a calculated molecular weight of 520.60 g/mol.

2D chemical structure

N H O H O H O H N H O H O H O H O S O H O O H

Chemical identity

Catalog name
Metaproterenol Sulfate
Common name
Metaproterenol Sulfate
Chemical name
bis(5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol);sulfuric acid
CAS
Not available
SMILES
CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O
InChI
InChI=1S/2C11H17NO3.H2O4S/c2*1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)
InChIKey
MKFFGUZYVNDHIH-UHFFFAOYSA-N

Record ID: A75b268eb0acc

Computed properties

C22H36N2O10S Molecular formula
520.601 g/molMolecular weight
520.2091 DaMonoisotopic exact mass
220.04 ŲTopological polar surface area
1.6056 Calculated LogP (Wildman–Crippen)
129.9176 cm³/molMolar refractivity (Wildman–Crippen)
10 countHydrogen-bond acceptors
10 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 3 disconnected components. Calculations retain all represented components. 2 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 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 8 16 24 32 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 weight520.60187.00
Calculated LogP (Wildman–Crippen)1.605635.35
Topological polar surface area220.0496.58
Hydrogen-bond acceptors1093.21
Hydrogen-bond donors1098.83
Rotatable bonds (strict)882.26

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H36N2O10Sdimensionless
Molecular weight520.601g/mol
Monoisotopic exact mass520.2091Da
Topological polar surface area220.04Ų
Calculated LogP (Wildman–Crippen)1.6056dimensionless
Molar refractivity (Wildman–Crippen)129.9176cm³/mol
Hydrogen-bond acceptors10count
Hydrogen-bond donors10count
Rotatable bonds (strict)8count
Heavy atoms35count
Heteroatoms13count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4545fraction
Formal charge0e
Disconnected components3count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area204.6466Ų
Valence electrons200count
Radical electrons0count
Bertz complexity885.7261index
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 Metaproterenol Sulfate

PDE, HBEL and impurity assessment for Metaproterenol Sulfate

For a substance-specific assessment, request a PDE report for Metaproterenol Sulfate or explore HBEL derivation for Metaproterenol 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 Metaproterenol Sulfate and qualification of impurities related to Metaproterenol 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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