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Pharmaceutical impurity

Bisphenol F Bis(2-chloro-1-propanol) Ether

Bisphenol F Bis(2-chloro-1-propanol) Ether is listed in the pharmaceutical impurity collection under CAS 374772-79-9. Its represented structure has formula C19H22Cl2O4 and a calculated molecular weight of 385.29 g/mol.

2D chemical structure

H O C l O O C l O H

Chemical identity

Catalog name
Bisphenol F Bis(2-chloro-1-propanol) Ether
Common name
Bisphenol F Bis(2-chloro-1-propanol) Ether
Chemical name
Not available
CAS
374772-79-9
SMILES
OCC(Cl)COc1ccc(Cc2ccc(OCC(Cl)CO)cc2)cc1
InChI
InChI=1S/C19H22Cl2O4/c20-16(10-22)12-24-18-5-1-14(2-6-18)9-15-3-7-19(8-4-15)25-13-17(21)11-23/h1-8,16-17,22-23H,9-13H2
InChIKey
VAFXFEBPCUMOIF-UHFFFAOYSA-N

Record ID: A43f7e4572f2b

Computed properties

C19H22Cl2O4 Molecular formula
385.287 g/molMolecular weight
384.0895 DaMonoisotopic exact mass
58.92 ŲTopological polar surface area
3.2344 Calculated LogP (Wildman–Crippen)
100.1336 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 2 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 Cl H O 0 5 10 15 20 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 weight385.28765.97
Calculated LogP (Wildman–Crippen)3.234466.12
Topological polar surface area58.9239.78
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)1089.42

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC19H22Cl2O4dimensionless
Molecular weight385.287g/mol
Monoisotopic exact mass384.0895Da
Topological polar surface area58.92Ų
Calculated LogP (Wildman–Crippen)3.2344dimensionless
Molar refractivity (Wildman–Crippen)100.1336cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)10count
Heavy atoms25count
Heteroatoms6count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3684fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area157.4652Ų
Valence electrons136count
Radical electrons0count
Bertz complexity560.8261index
Balaban J1.8468index

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 Bisphenol F Bis(2-chloro-1-propanol) Ether

Qualification and safety assessment of Bisphenol F Bis(2-chloro-1-propanol) Ether

Explore toxicological qualification of Bisphenol F Bis(2-chloro-1-propanol) Ether and ICH M7 mutagenic impurity assessment of Bisphenol F Bis(2-chloro-1-propanol) Ether for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Bisphenol F Bis(2-chloro-1-propanol) Ether and acceptable intake and limit justification for Bisphenol F Bis(2-chloro-1-propanol) Ether. 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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