Pharmaceutical impurity

Triclosan Impurity 1

Triclosan Impurity 1 is listed in the pharmaceutical impurity collection under CAS 4640-01-1. Its represented structure has formula C13H9Cl3O2 and a calculated molecular weight of 303.57 g/mol.

2D chemical structure

Chemical identity

Catalog name: Triclosan Impurity 1
Common name: Triclosan Impurity 1
Chemical name: 2,4-dichloro-1-(4-chloro-2-methoxyphenoxy)benzene
CAS: 4640-01-1
SMILES: COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChI: InChI=1S/C13H9Cl3O2/c1-17-13-7-9(15)3-5-12(13)18-11-4-2-8(14)6-10(11)16/h2-7H,1H3
InChIKey: NLYDHBBTVWMLFD-UHFFFAOYSA-N
Associated API: Triclosan

Record ID: A7936ccc1fbe9

Computed properties

C13H9Cl3O2 Molecular formula

303.572 g/molMolecular weight

301.9668 DaMonoisotopic exact mass

18.46 Å²Topological polar surface area

5.4477 Calculated LogP (Wildman–Crippen)

74.54 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	303.572	45.39
Calculated LogP (Wildman–Crippen)	5.4477	92.29
Topological polar surface area	18.46	5.77
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	3	37.08

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C13H9Cl3O2	dimensionless
Molecular weight	303.572	g/mol
Monoisotopic exact mass	301.9668	Da
Topological polar surface area	18.46	Å²
Calculated LogP (Wildman–Crippen)	5.4477	dimensionless
Molar refractivity (Wildman–Crippen)	74.54	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	3	count
Heavy atoms	18	count
Heteroatoms	5	count
Rings	2	count
Aromatic rings	2	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	2	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.0769	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	119.9903	Å²
Valence electrons	94	count
Radical electrons	0	count
Bertz complexity	570.158	index
Balaban J	2.3338	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 Triclosan Impurity 1

Qualification and safety assessment of Triclosan Impurity 1

Explore toxicological qualification of Triclosan Impurity 1 and ICH M7 mutagenic impurity assessment of Triclosan Impurity 1 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Triclosan Impurity 1 and acceptable intake and limit justification for Triclosan Impurity 1. 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.

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