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Pharmaceutical impurity

4-Dehydroxy-4-chloro Penciclovir

4-Dehydroxy-4-chloro Penciclovir is listed in the pharmaceutical impurity collection under CAS 100199-40-4. Its represented structure has formula C10H14ClN5O2 and a calculated molecular weight of 271.71 g/mol.

2D chemical structure

N H 2 N N N H O C l O N H

Chemical identity

Catalog name
4-Dehydroxy-4-chloro Penciclovir
Common name
4-Dehydroxy-4-chloro Penciclovir
Chemical name
Not available
CAS
100199-40-4
SMILES
Nc1nc2c(ncn2CCC(CO)CCl)c(=O)[nH]1
InChI
InChI=1S/C10H14ClN5O2/c11-3-6(4-17)1-2-16-5-13-7-8(16)14-10(12)15-9(7)18/h5-6,17H,1-4H2,(H3,12,14,15,18)
InChIKey
KUNXFLMNYSWWKC-UHFFFAOYSA-N
Associated API
Penciclovir

Record ID: Acee2bf593a4b

Computed properties

C10H14ClN5O2 Molecular formula
271.708 g/molMolecular weight
271.0836 DaMonoisotopic exact mass
109.82 ŲTopological polar surface area
-0.0608 Calculated LogP (Wildman–Crippen)
68.4739 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
3 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 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 0 3 6 9 12 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 weight271.70835.78
Calculated LogP (Wildman–Crippen)-0.060813.53
Topological polar surface area109.8277.30
Hydrogen-bond acceptors565.12
Hydrogen-bond donors381.39
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC10H14ClN5O2dimensionless
Molecular weight271.708g/mol
Monoisotopic exact mass271.0836Da
Topological polar surface area109.82Ų
Calculated LogP (Wildman–Crippen)-0.0608dimensionless
Molar refractivity (Wildman–Crippen)68.4739cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors3count
Rotatable bonds (strict)5count
Heavy atoms18count
Heteroatoms8count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area107.6148Ų
Valence electrons98count
Radical electrons0count
Bertz complexity589.4558index
Balaban J2.2652index

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 4-Dehydroxy-4-chloro Penciclovir

Qualification and safety assessment of 4-Dehydroxy-4-chloro Penciclovir

Explore toxicological qualification of 4-Dehydroxy-4-chloro Penciclovir and ICH M7 mutagenic impurity assessment of 4-Dehydroxy-4-chloro Penciclovir for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 4-Dehydroxy-4-chloro Penciclovir and acceptable intake and limit justification for 4-Dehydroxy-4-chloro Penciclovir. 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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