Pharmaceutical impurity

2-(2-chloroethoxy) acetic acid

2-(2-chloroethoxy) acetic acid is listed in the pharmaceutical impurity collection under CAS 14869-41-1. Its represented structure has formula C4H7ClO3 and a calculated molecular weight of 138.55 g/mol.

2D chemical structure

Chemical identity

Catalog name: 2-(2-chloroethoxy) acetic acid
Common name: 2-(2-chloroethoxy) acetic acid
Chemical name: 2-(2-chloroethoxy)acetic acid
CAS: 14869-41-1
SMILES: O=C(O)COCCCl
InChI: InChI=1S/C4H7ClO3/c5-1-2-8-3-4(6)7/h1-3H2,(H,6,7)
InChIKey: MHXJETVNZPUVEN-UHFFFAOYSA-N

Record ID: A4d7636c06042

Computed properties

C4H7ClO3 Molecular formula

138.55 g/molMolecular weight

138.0084 DaMonoisotopic exact mass

46.53 Å²Topological polar surface area

0.3264 Calculated LogP (Wildman–Crippen)

29.1748 cm³/molMolar refractivity (Wildman–Crippen)

2 countHydrogen-bond acceptors

1 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	138.55	4.30
Calculated LogP (Wildman–Crippen)	0.3264	16.93
Topological polar surface area	46.53	28.31
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	4	49.39

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C4H7ClO3	dimensionless
Molecular weight	138.55	g/mol
Monoisotopic exact mass	138.0084	Da
Topological polar surface area	46.53	Å²
Calculated LogP (Wildman–Crippen)	0.3264	dimensionless
Molar refractivity (Wildman–Crippen)	29.1748	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	4	count
Heavy atoms	8	count
Heteroatoms	4	count
Rings	0	count
Aromatic rings	0	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.75	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	52.2066	Å²
Valence electrons	48	count
Radical electrons	0	count
Bertz complexity	73.6837	index
Balaban J	2.8224	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 2-(2-chloroethoxy) acetic acid

Qualification and safety assessment of 2-(2-chloroethoxy) acetic acid

Explore toxicological qualification of 2-(2-chloroethoxy) acetic acid and ICH M7 mutagenic impurity assessment of 2-(2-chloroethoxy) acetic acid for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 2-(2-chloroethoxy) acetic acid and acceptable intake and limit justification for 2-(2-chloroethoxy) acetic acid. 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 2-(2-chloroethoxy) acetic acid

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