Pharmaceutical impurity

Eribulin Impurity 1

Eribulin Impurity 1 is listed in the pharmaceutical impurity collection under CAS 185411-12-5. Its represented structure has formula C9H18O2Si and a calculated molecular weight of 186.33 g/mol.

2D chemical structure

Chemical identity

Catalog name: Eribulin Impurity 1
Common name: Eribulin Impurity 1
Chemical name: methyl 3-trimethylsilylpent-4-enoate
CAS: 185411-12-5
SMILES: C=CC(CC(=O)OC)[Si](C)(C)C
InChI: InChI=1S/C9H18O2Si/c1-6-8(12(3,4)5)7-9(10)11-2/h6,8H,1,7H2,2-5H3
InChIKey: DJXDHDYQDMVTPZ-UHFFFAOYSA-N
Associated API: Eribulin

Record ID: Af8ae758467c3

Computed properties

C9H18O2Si Molecular formula

186.327 g/molMolecular weight

186.1076 DaMonoisotopic exact mass

26.3 Å²Topological polar surface area

2.4439 Calculated LogP (Wildman–Crippen)

53.926 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. 1 potential atom stereocenters have unspecified configuration.

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	186.327	14.09
Calculated LogP (Wildman–Crippen)	2.4439	51.18
Topological polar surface area	26.3	10.80
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	4	49.39

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C9H18O2Si	dimensionless
Molecular weight	186.327	g/mol
Monoisotopic exact mass	186.1076	Da
Topological polar surface area	26.3	Å²
Calculated LogP (Wildman–Crippen)	2.4439	dimensionless
Molar refractivity (Wildman–Crippen)	53.926	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	4	count
Heavy atoms	12	count
Heteroatoms	3	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	0.6667	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	1	count
Unspecified atom stereocenters	1	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	75.6252	Å²
Valence electrons	70	count
Radical electrons	0	count
Bertz complexity	169.8576	index
Balaban J	4.1879	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 Eribulin Impurity 1

Qualification and safety assessment of Eribulin Impurity 1

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

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