Pharmaceutical impurity

Ascorbic Acid Impurity 13

Ascorbic Acid Impurity 13 is listed in the pharmaceutical impurity collection under CAS 80-71-7. Its represented structure has formula C6H8O2 and a calculated molecular weight of 112.13 g/mol.

2D chemical structure

Chemical identity

Catalog name: Ascorbic Acid Impurity 13
Common name: Ascorbic Acid Impurity 13
Chemical name: 2-hydroxy-3-methylcyclopent-2-en-1-one
CAS: 80-71-7
SMILES: CC1=C(O)C(=O)CC1
InChI: InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3
InChIKey: CFAKWWQIUFSQFU-UHFFFAOYSA-N
Associated API: Ascorbic Acid

Record ID: Aca0a93ea1eeb

Computed properties

C6H8O2 Molecular formula

112.128 g/molMolecular weight

112.0524 DaMonoisotopic exact mass

37.3 Å²Topological polar surface area

1.1813 Calculated LogP (Wildman–Crippen)

29.5698 cm³/molMolar refractivity (Wildman–Crippen)

2 countHydrogen-bond acceptors

1 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

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	112.128	1.48
Calculated LogP (Wildman–Crippen)	1.1813	28.13
Topological polar surface area	37.3	18.83
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	0	3.45

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C6H8O2	dimensionless
Molecular weight	112.128	g/mol
Monoisotopic exact mass	112.0524	Da
Topological polar surface area	37.3	Å²
Calculated LogP (Wildman–Crippen)	1.1813	dimensionless
Molar refractivity (Wildman–Crippen)	29.5698	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	0	count
Heavy atoms	8	count
Heteroatoms	2	count
Rings	1	count
Aromatic rings	0	count
Aliphatic rings	1	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	1	count
Fraction of sp³ carbon atoms	0.5	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	47.8243	Å²
Valence electrons	44	count
Radical electrons	0	count
Bertz complexity	155.9115	index
Balaban J	2.8649	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 Ascorbic Acid Impurity 13

Qualification and safety assessment of Ascorbic Acid Impurity 13

Explore toxicological qualification of Ascorbic Acid Impurity 13 and ICH M7 mutagenic impurity assessment of Ascorbic Acid Impurity 13 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Ascorbic Acid Impurity 13 and acceptable intake and limit justification for Ascorbic Acid Impurity 13. The relevant approach depends on the available evidence, exposure and duration of use.

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.

Discuss an assessment for Ascorbic Acid Impurity 13

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