Pharmaceutical impurity

Maropitant Impurity-TBMB

Maropitant Impurity-TBMB is listed in the pharmaceutical impurity collection under CAS 85943-26-6. Its represented structure has formula C12H16O2 and a calculated molecular weight of 192.26 g/mol.

2D chemical structure

Chemical identity

Catalog name: Maropitant Impurity-TBMB
Common name: Maropitant Impurity-TBMB
Chemical name: 5-tert-butyl-2-methoxybenzaldehyde
CAS: 85943-26-6
SMILES: COc1ccc(C(C)(C)C)cc1C=O
InChI: InChI=1S/C12H16O2/c1-12(2,3)10-5-6-11(14-4)9(7-10)8-13/h5-8H,1-4H3
InChIKey: OBYAZZBWVOYPRX-UHFFFAOYSA-N
Associated API: Maropitant

Record ID: Af2f8a2a3ee6d

Computed properties

C12H16O2 Molecular formula

192.258 g/molMolecular weight

192.115 DaMonoisotopic exact mass

26.3 Å²Topological polar surface area

2.8052 Calculated LogP (Wildman–Crippen)

57.0815 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

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	192.258	15.56
Calculated LogP (Wildman–Crippen)	2.8052	58.01
Topological polar surface area	26.3	10.80
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C12H16O2	dimensionless
Molecular weight	192.258	g/mol
Monoisotopic exact mass	192.115	Da
Topological polar surface area	26.3	Å²
Calculated LogP (Wildman–Crippen)	2.8052	dimensionless
Molar refractivity (Wildman–Crippen)	57.0815	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	2	count
Heavy atoms	14	count
Heteroatoms	2	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.4167	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	84.8961	Å²
Valence electrons	76	count
Radical electrons	0	count
Bertz complexity	334.6652	index
Balaban J	3.2069	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 Maropitant Impurity-TBMB

Qualification and safety assessment of Maropitant Impurity-TBMB

Explore toxicological qualification of Maropitant Impurity-TBMB and ICH M7 mutagenic impurity assessment of Maropitant Impurity-TBMB for evaluation of this impurity in its pharmaceutical context.

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

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