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Pharmaceutical impurity

Malathion impurity B

Malathion impurity B is listed in the pharmaceutical impurity collection under CAS 1634-78-2. Its represented structure has formula C10H19O7PS and a calculated molecular weight of 314.30 g/mol.

2D chemical structure

O O S P O O O O O

Chemical identity

Catalog name
Malathion impurity B
Common name
Malathion impurity B
Chemical name
diethyl 2-dimethoxyphosphorylsulfanylbutanedioate
CAS
1634-78-2
SMILES
CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC
InChI
InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3
InChIKey
WSORODGWGUUOBO-UHFFFAOYSA-N
Associated API
Malathion | malathion

Record ID: A7e2306db473f

Computed properties

C10H19O7PS Molecular formula
314.296 g/molMolecular weight
314.0589 DaMonoisotopic exact mass
88.13 ŲTopological polar surface area
2.0054 Calculated LogP (Wildman–Crippen)
70.8865 cm³/molMolar refractivity (Wildman–Crippen)
8 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. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O P S 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 weight314.29648.38
Calculated LogP (Wildman–Crippen)2.005442.71
Topological polar surface area88.1364.16
Hydrogen-bond acceptors887.87
Hydrogen-bond donors011.28
Rotatable bonds (strict)986.25

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC10H19O7PSdimensionless
Molecular weight314.296g/mol
Monoisotopic exact mass314.0589Da
Topological polar surface area88.13Ų
Calculated LogP (Wildman–Crippen)2.0054dimensionless
Molar refractivity (Wildman–Crippen)70.8865cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors0count
Rotatable bonds (strict)9count
Heavy atoms19count
Heteroatoms9count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.8fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area116.1356Ų
Valence electrons112count
Radical electrons0count
Bertz complexity338.7699index
Balaban J4.8078index

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 Malathion impurity B

Qualification and safety assessment of Malathion impurity B

Explore toxicological qualification of Malathion impurity B and ICH M7 mutagenic impurity assessment of Malathion impurity B for evaluation of this impurity in its pharmaceutical context.

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

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