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Pharmaceutical impurity

Propofol Impurity J

Propofol Impurity J is listed in the pharmaceutical impurity collection under CAS 1988-11-0. Its represented structure has formula C12H16O2 and a calculated molecular weight of 192.26 g/mol.

2D chemical structure

O O

Chemical identity

Catalog name
Propofol Impurity J
Common name
Propofol Impurity J
Chemical name
Not available
CAS
1988-11-0
SMILES
CC(C)C1=CC(=O)C=C(C(C)C)C1=O
InChI
InChI=1S/C12H16O2/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8H,1-4H3
InChIKey
DDXYWFGBQZICBD-UHFFFAOYSA-N
Associated API
Propofol

Record ID: Ae89d826efa19

Computed properties

C12H16O2 Molecular formula
192.258 g/molMolecular weight
192.115 DaMonoisotopic exact mass
34.14 ŲTopological polar surface area
2.303 Calculated LogP (Wildman–Crippen)
55.856 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 4 8 12 16 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 weight192.25815.56
Calculated LogP (Wildman–Crippen)2.30348.32
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 formulaC12H16O2dimensionless
Molecular weight192.258g/mol
Monoisotopic exact mass192.115Da
Topological polar surface area34.14Ų
Calculated LogP (Wildman–Crippen)2.303dimensionless
Molar refractivity (Wildman–Crippen)55.856cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)2count
Heavy atoms14count
Heteroatoms2count
Rings1count
Aromatic rings0count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.5fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area84.6916Ų
Valence electrons76count
Radical electrons0count
Bertz complexity300.2309index
Balaban J3.0704index

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 Propofol Impurity J

Qualification and safety assessment of Propofol Impurity J

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

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

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