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Pharmaceutical impurity

Candesartan Cilexetil Imp. G (EP): 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)- biphenyl-4-yl]methyl]-1H-benzimidazole-7- carboxylic Acid (Candesartan)

Candesartan Cilexetil Imp. G (EP): 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)- biphenyl-4-yl]methyl]-1H-benzimidazole-7- carboxylic Acid (Candesartan) is listed in the pharmaceutical impurity collection under CAS 139481-59-7. Its represented structure has formula C24H20N6O3 and a calculated molecular weight of 440.46 g/mol.

2D chemical structure

O N O O H N N N N N H

Chemical identity

Catalog name
Candesartan Cilexetil Imp. G (EP): 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)- biphenyl-4-yl]methyl]-1H-benzimidazole-7- carboxylic Acid (Candesartan)
Common name
Candesartan Cilexetil Imp. G (EP)
Chemical name
2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)- biphenyl-4-yl]methyl]-1H-benzimidazole-7- carboxylic Acid (Candesartan)
CAS
139481-59-7
SMILES
CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChI
InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
InChIKey
HTQMVQVXFRQIKW-UHFFFAOYSA-N
Associated API
Candesartan Cilexetil

Record ID: A5badd16bf943

Computed properties

C24H20N6O3 Molecular formula
440.463 g/molMolecular weight
440.1597 DaMonoisotopic exact mass
118.81 ŲTopological polar surface area
4.0286 Calculated LogP (Wildman–Crippen)
122.013 cm³/molMolar refractivity (Wildman–Crippen)
6 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.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 6 12 18 24 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 weight440.46377.22
Calculated LogP (Wildman–Crippen)4.028678.85
Topological polar surface area118.8181.30
Hydrogen-bond acceptors675.83
Hydrogen-bond donors264.87
Rotatable bonds (strict)776.94

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC24H20N6O3dimensionless
Molecular weight440.463g/mol
Monoisotopic exact mass440.1597Da
Topological polar surface area118.81Ų
Calculated LogP (Wildman–Crippen)4.0286dimensionless
Molar refractivity (Wildman–Crippen)122.013cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors2count
Rotatable bonds (strict)7count
Heavy atoms33count
Heteroatoms9count
Rings5count
Aromatic rings5count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles3count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.125fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area188.2257Ų
Valence electrons164count
Radical electrons0count
Bertz complexity1,424.9138index
Balaban J1.5251index

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 Candesartan Cilexetil Imp. G (EP): 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)- biphenyl-4-yl]methyl]-1H-benzimidazole-7- carboxylic Acid (Candesartan)

Qualification and safety assessment of Candesartan Cilexetil Imp. G (EP): 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)- biphenyl-4-yl]methyl]-1H-benzimidazole-7- carboxylic Acid (Candesartan)

Explore toxicological qualification of Candesartan Cilexetil Imp. G (EP): 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)- biphenyl-4-yl]methyl]-1H-benzimidazole-7- carboxylic Acid (Candesartan) and ICH M7 mutagenic impurity assessment of Candesartan Cilexetil Imp. G (EP): 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)- biphenyl-4-yl]methyl]-1H-benzimidazole-7- carboxylic Acid (Candesartan) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Candesartan Cilexetil Imp. G (EP): 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)- biphenyl-4-yl]methyl]-1H-benzimidazole-7- carboxylic Acid (Candesartan) and acceptable intake and limit justification for Candesartan Cilexetil Imp. G (EP): 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)- biphenyl-4-yl]methyl]-1H-benzimidazole-7- carboxylic Acid (Candesartan). The relevant approach depends on the available evidence, exposure and duration of use.

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.

Discuss an assessment for Candesartan Cilexetil Imp. G (EP): 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)- biphenyl-4-yl]methyl]-1H-benzimidazole-7- carboxylic Acid (Candesartan)

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