Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

O-phthalaldehyde

O-phthalaldehyde is listed in the pharmaceutical impurity collection under CAS 643-79-8. Its represented structure has formula C8H6O2 and a calculated molecular weight of 134.13 g/mol.

2D chemical structure

O O

Chemical identity

Catalog name
O-phthalaldehyde
Common name
O-phthalaldehyde
Chemical name
phthalaldehyde
CAS
643-79-8
SMILES
O=Cc1ccccc1C=O
InChI
InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H
InChIKey
ZWLUXSQADUDCSB-UHFFFAOYSA-N

Record ID: A7d2b82eed6e2

Computed properties

C8H6O2 Molecular formula
134.134 g/molMolecular weight
134.0368 DaMonoisotopic exact mass
34.14 ŲTopological polar surface area
1.3116 Calculated LogP (Wildman–Crippen)
37.217 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
0 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 1 2 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 2 4 6 8 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 weight134.1343.59
Calculated LogP (Wildman–Crippen)1.311630.30
Topological polar surface area34.1416.37
Hydrogen-bond acceptors215.92
Hydrogen-bond donors011.28
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC8H6O2dimensionless
Molecular weight134.134g/mol
Monoisotopic exact mass134.0368Da
Topological polar surface area34.14Ų
Calculated LogP (Wildman–Crippen)1.3116dimensionless
Molar refractivity (Wildman–Crippen)37.217cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)2count
Heavy atoms10count
Heteroatoms2count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area58.4843Ų
Valence electrons50count
Radical electrons0count
Bertz complexity226.1894index
Balaban J3.1972index

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 O-phthalaldehyde

Qualification and safety assessment of O-phthalaldehyde

Explore toxicological qualification of O-phthalaldehyde and ICH M7 mutagenic impurity assessment of O-phthalaldehyde for evaluation of this impurity in its pharmaceutical context.

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

Explore Altox services and software through the Altox Pharma-Hub.