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API & reference standards

Metrizamide

Metrizamide is listed in the API and reference-standard collection. Its represented structure has formula C18H22I3N3O8 and a calculated molecular weight of 789.10 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Metrizamide
Common name
Metrizamide
Chemical name
3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CAS
Not available
SMILES
CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I
InChI
InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1
InChIKey
BAQCROVBDNBEEB-UBYUBLNFSA-N

Record ID: A730d674a9364

Computed properties

C18H22I3N3O8 Molecular formula
789.099 g/molMolecular weight
788.8541 DaMonoisotopic exact mass
168.66 ŲTopological polar surface area
-0.0288 Calculated LogP (Wildman–Crippen)
139.2141 cm³/molMolar refractivity (Wildman–Crippen)
8 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. 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 3 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H I 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 weight789.09996.65
Calculated LogP (Wildman–Crippen)-0.028813.82
Topological polar surface area168.6692.06
Hydrogen-bond acceptors887.87
Hydrogen-bond donors696.36
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC18H22I3N3O8dimensionless
Molecular weight789.099g/mol
Monoisotopic exact mass788.8541Da
Topological polar surface area168.66Ų
Calculated LogP (Wildman–Crippen)-0.0288dimensionless
Molar refractivity (Wildman–Crippen)139.2141cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors6count
Rotatable bonds (strict)5count
Heavy atoms32count
Heteroatoms14count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters5count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area224.225Ų
Valence electrons178count
Radical electrons0count
Bertz complexity931.4663index
Balaban J2.5571index

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 Metrizamide

PDE, HBEL and impurity assessment for Metrizamide

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

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

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.

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