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Database / Pharmaceutical impurity

Pharmaceutical impurity

Aceclofenac Imp. H (EP): [[[[[[[2-[(2,6-Dichlorophenyl)- amino]phenyl]acetyl]oxy]acetyl]oxy]acetyl]- oxy]acetic Acid (Diacetic Aceclofenac)

Aceclofenac Imp. H (EP): [[[[[[[2-[(2,6-Dichlorophenyl)- amino]phenyl]acetyl]oxy]acetyl]oxy]acetyl]- oxy]acetic Acid (Diacetic Aceclofenac) is listed in the pharmaceutical impurity collection under CAS 1216495-92-9. Its represented structure has formula C20H17Cl2NO8 and a calculated molecular weight of 470.26 g/mol.

2D chemical structure

O H O O O O O O O H N C l C l

Chemical identity

Catalog name
Aceclofenac Imp. H (EP): [[[[[[[2-[(2,6-Dichlorophenyl)- amino]phenyl]acetyl]oxy]acetyl]oxy]acetyl]- oxy]acetic Acid (Diacetic Aceclofenac)
Common name
Aceclofenac Imp. H (EP)
Chemical name
[[[[[[[2-[(2,6-Dichlorophenyl)- amino]phenyl]acetyl]oxy]acetyl]oxy]acetyl]- oxy]acetic Acid (Diacetic Aceclofenac)
CAS
1216495-92-9
SMILES
O=C(O)COC(=O)COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChI
InChI=1S/C20H17Cl2NO8/c21-13-5-3-6-14(22)20(13)23-15-7-2-1-4-12(15)8-17(26)30-10-19(28)31-11-18(27)29-9-16(24)25/h1-7,23H,8-11H2,(H,24,25)
InChIKey
ZCCRLKICIDWHKV-UHFFFAOYSA-N
Associated API
Aceclofenac

Record ID: Afa9398c65103

Computed properties

C20H17Cl2NO8 Molecular formula
470.261 g/molMolecular weight
469.0331 DaMonoisotopic exact mass
128.23 ŲTopological polar surface area
2.9937 Calculated LogP (Wildman–Crippen)
110.4035 cm³/molMolar refractivity (Wildman–Crippen)
8 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 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H 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 weight470.26181.74
Calculated LogP (Wildman–Crippen)2.993761.77
Topological polar surface area128.2384.37
Hydrogen-bond acceptors887.87
Hydrogen-bond donors264.87
Rotatable bonds (strict)1089.42

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC20H17Cl2NO8dimensionless
Molecular weight470.261g/mol
Monoisotopic exact mass469.0331Da
Topological polar surface area128.23Ų
Calculated LogP (Wildman–Crippen)2.9937dimensionless
Molar refractivity (Wildman–Crippen)110.4035cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors2count
Rotatable bonds (strict)10count
Heavy atoms31count
Heteroatoms11count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area186.3454Ų
Valence electrons164count
Radical electrons0count
Bertz complexity959.1522index
Balaban J1.8668index

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 Aceclofenac Imp. H (EP): [[[[[[[2-[(2,6-Dichlorophenyl)- amino]phenyl]acetyl]oxy]acetyl]oxy]acetyl]- oxy]acetic Acid (Diacetic Aceclofenac)

Qualification and safety assessment of Aceclofenac Imp. H (EP): [[[[[[[2-[(2,6-Dichlorophenyl)- amino]phenyl]acetyl]oxy]acetyl]oxy]acetyl]- oxy]acetic Acid (Diacetic Aceclofenac)

Explore toxicological qualification of Aceclofenac Imp. H (EP): [[[[[[[2-[(2,6-Dichlorophenyl)- amino]phenyl]acetyl]oxy]acetyl]oxy]acetyl]- oxy]acetic Acid (Diacetic Aceclofenac) and ICH M7 mutagenic impurity assessment of Aceclofenac Imp. H (EP): [[[[[[[2-[(2,6-Dichlorophenyl)- amino]phenyl]acetyl]oxy]acetyl]oxy]acetyl]- oxy]acetic Acid (Diacetic Aceclofenac) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Aceclofenac Imp. H (EP): [[[[[[[2-[(2,6-Dichlorophenyl)- amino]phenyl]acetyl]oxy]acetyl]oxy]acetyl]- oxy]acetic Acid (Diacetic Aceclofenac) and acceptable intake and limit justification for Aceclofenac Imp. H (EP): [[[[[[[2-[(2,6-Dichlorophenyl)- amino]phenyl]acetyl]oxy]acetyl]oxy]acetyl]- oxy]acetic Acid (Diacetic Aceclofenac). 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 Aceclofenac Imp. H (EP): [[[[[[[2-[(2,6-Dichlorophenyl)- amino]phenyl]acetyl]oxy]acetyl]oxy]acetyl]- oxy]acetic Acid (Diacetic Aceclofenac)

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