Pharmaceutical impurity

Kojic Impurity 6

Kojic Impurity 6 is listed in the pharmaceutical impurity collection under CAS 6269-25-6. Its represented structure has formula C7H8O4 and a calculated molecular weight of 156.14 g/mol.

2D chemical structure

Chemical identity

Catalog name: Kojic Impurity 6
Common name: Kojic Impurity 6
Chemical name: 2-(hydroxymethyl)-5-methoxypyran-4-one
CAS: 6269-25-6
SMILES: COc1coc(CO)cc1=O
InChI: InChI=1S/C7H8O4/c1-10-7-4-11-5(3-8)2-6(7)9/h2,4,8H,3H2,1H3
InChIKey: RLWWKLWEBQOOAB-UHFFFAOYSA-N
Associated API: Kojic

Record ID: Aca65b851dff1

Computed properties

C7H8O4 Molecular formula

156.137 g/molMolecular weight

156.0423 DaMonoisotopic exact mass

59.67 Å²Topological polar surface area

0.1407 Calculated LogP (Wildman–Crippen)

37.4528 cm³/molMolar refractivity (Wildman–Crippen)

4 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	156.137	7.16
Calculated LogP (Wildman–Crippen)	0.1407	15.27
Topological polar surface area	59.67	40.46
Hydrogen-bond acceptors	4	50.68
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C7H8O4	dimensionless
Molecular weight	156.137	g/mol
Monoisotopic exact mass	156.0423	Da
Topological polar surface area	59.67	Å²
Calculated LogP (Wildman–Crippen)	0.1407	dimensionless
Molar refractivity (Wildman–Crippen)	37.4528	cm³/mol
Hydrogen-bond acceptors	4	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	2	count
Heavy atoms	11	count
Heteroatoms	4	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	1	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.2857	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	63.0354	Å²
Valence electrons	60	count
Radical electrons	0	count
Bertz complexity	288.7372	index
Balaban J	3.0988	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 Kojic Impurity 6

Qualification and safety assessment of Kojic Impurity 6

Explore toxicological qualification of Kojic Impurity 6 and ICH M7 mutagenic impurity assessment of Kojic Impurity 6 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Kojic Impurity 6 and acceptable intake and limit justification for Kojic Impurity 6. 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.

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