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Pharmaceutical impurity

Ticarcillin Impurity C

Ticarcillin Impurity C is listed in the pharmaceutical impurity collection under CAS 21080-92-2. Its represented structure has formula C7H6O4S and a calculated molecular weight of 186.19 g/mol.

2D chemical structure

O O H O O H S

Chemical identity

Catalog name
Ticarcillin Impurity C
Common name
Ticarcillin Impurity C
Chemical name
2-thiophen-3-ylpropanedioic acid
CAS
21080-92-2
SMILES
O=C(O)C(C(=O)O)c1ccsc1
InChI
InChI=1S/C7H6O4S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,8,9)(H,10,11)
InChIKey
GCOOGCQWQFRJEK-UHFFFAOYSA-N
Associated API
Ticarcillin Sodium

Record ID: A6c0ff4feee6f

Computed properties

C7H6O4S Molecular formula
186.188 g/molMolecular weight
185.9987 DaMonoisotopic exact mass
74.6 ŲTopological polar surface area
1.0009 Calculated LogP (Wildman–Crippen)
42.3316 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
2 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 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O S 0 2 4 6 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 weight186.18813.94
Calculated LogP (Wildman–Crippen)1.000925.36
Topological polar surface area74.653.59
Hydrogen-bond acceptors333.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC7H6O4Sdimensionless
Molecular weight186.188g/mol
Monoisotopic exact mass185.9987Da
Topological polar surface area74.6Ų
Calculated LogP (Wildman–Crippen)1.0009dimensionless
Molar refractivity (Wildman–Crippen)42.3316cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
Rotatable bonds (strict)3count
Heavy atoms12count
Heteroatoms5count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1429fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area72.0781Ų
Valence electrons64count
Radical electrons0count
Bertz complexity276.3648index
Balaban J2.9594index

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 Ticarcillin Impurity C

Qualification and safety assessment of Ticarcillin Impurity C

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

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

Discuss an assessment for Ticarcillin Impurity C

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