Database / API & reference standards
API & reference standardsThimerosal
Thimerosal is listed in the API and reference-standard collection under CAS 54-64-8. Its represented structure has formula C9H9HgNaO2S and a calculated molecular weight of 404.82 g/mol.
2D chemical structure
Chemical identity
- Catalog name
- Thimerosal
- Common name
- Thimerosal
- Chemical name
- sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury
- CAS
- 54-64-8
- SMILES
- C[CH2][Hg][S]c1ccccc1C(=O)[O-].[Na+]
- InChI
- InChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2
- InChIKey
- RTKIYNMVFMVABJ-UHFFFAOYSA-L
- Associated API
- Thimerosal | Thiomersal
Record ID: A88c7dca34e4b
Computed properties
C9H9HgNaO2S Molecular formula
404.816 g/molMolecular weight
405.9927 DaMonoisotopic exact mass
40.13 ŲTopological polar surface area
-1.4181 Calculated LogP (Wildman–Crippen)
47.1105 cm³/molMolar refractivity (Wildman–Crippen)
3 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. The SMILES contains 2 disconnected components. Calculations retain all represented components.
Molecular descriptor profile
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 | 404.816 | 70.55 |
| Calculated LogP (Wildman–Crippen) | -1.4181 | 5.79 |
| Topological polar surface area | 40.13 | 21.79 |
| Hydrogen-bond acceptors | 3 | 33.13 |
| Hydrogen-bond donors | 0 | 11.28 |
| Rotatable bonds (strict) | 4 | 49.39 |
Complete molecular descriptors
| Property | Calculated value | Unit / type |
|---|---|---|
| Molecular formula | C9H9HgNaO2S | dimensionless |
| Molecular weight | 404.816 | g/mol |
| Monoisotopic exact mass | 405.9927 | Da |
| Topological polar surface area | 40.13 | Ų |
| Calculated LogP (Wildman–Crippen) | -1.4181 | dimensionless |
| Molar refractivity (Wildman–Crippen) | 47.1105 | cm³/mol |
| Hydrogen-bond acceptors | 3 | count |
| Hydrogen-bond donors | 0 | count |
| Rotatable bonds (strict) | 4 | count |
| Heavy atoms | 14 | count |
| Heteroatoms | 5 | 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 | 0.2222 | fraction |
| Formal charge | 0 | e |
| Disconnected components | 2 | 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 | 120.6984 | Ų |
| Valence electrons | 66 | count |
| Radical electrons | 0 | count |
| Bertz complexity | 306.6184 | index |
| Balaban J | 0 | 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 Thimerosal
PDE, HBEL and impurity assessment for Thimerosal
For a substance-specific assessment, request a PDE report for Thimerosal or explore HBEL derivation for Thimerosal. These services address exposure limits using toxicological evidence and the intended use of the substance.
For pharmaceutical development, explore prediction of degradation products of Thimerosal and qualification of impurities related to Thimerosal.
Related Altox services and technical resources
- PDE calculation
- PDE report
- PDE assessment
- PDE derivation
- Permitted daily exposure
- HBEL value
- ADE value
- Prediction of degradation products and degradation pathways
- Ames prediction and ICH M7 assessment
- Genotoxic impurity assessment
- Mutagenic impurity assessment
- QSAR mutagenicity
- Non-mutagenic impurities assessment
- Qualification of impurities and degradation products
- Read-across
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 Thimerosal
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