Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Sodium picosulfate Impurity 15

Sodium picosulfate Impurity 15 is listed in the pharmaceutical impurity collection under CAS 33455-95-7. Its represented structure has formula C12H11NO2 and a calculated molecular weight of 201.22 g/mol.

2D chemical structure

H O O H N

Chemical identity

Catalog name
Sodium picosulfate Impurity 15
Common name
Sodium picosulfate Impurity 15
Chemical name
4-[hydroxy(pyridin-2-yl)methyl]phenol
CAS
33455-95-7
SMILES
Oc1ccc(C(O)c2ccccn2)cc1
InChI
InChI=1S/C12H11NO2/c14-10-6-4-9(5-7-10)12(15)11-3-1-2-8-13-11/h1-8,12,14-15H
InChIKey
DWKWIXLSFYSHJT-UHFFFAOYSA-N
Associated API
Sodium picosulfate

Record ID: Ab0c3c449a14d

Computed properties

C12H11NO2 Molecular formula
201.225 g/molMolecular weight
201.079 DaMonoisotopic exact mass
53.35 ŲTopological polar surface area
1.8689 Calculated LogP (Wildman–Crippen)
56.4056 cm³/molMolar refractivity (Wildman–Crippen)
3 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. 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 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C 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 weight201.22517.79
Calculated LogP (Wildman–Crippen)1.868940.00
Topological polar surface area53.3534.63
Hydrogen-bond acceptors333.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC12H11NO2dimensionless
Molecular weight201.225g/mol
Monoisotopic exact mass201.079Da
Topological polar surface area53.35Ų
Calculated LogP (Wildman–Crippen)1.8689dimensionless
Molar refractivity (Wildman–Crippen)56.4056cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms15count
Heteroatoms3count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.0833fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area87.6616Ų
Valence electrons76count
Radical electrons0count
Bertz complexity425.1349index
Balaban J2.2854index

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 Sodium picosulfate Impurity 15

Qualification and safety assessment of Sodium picosulfate Impurity 15

Explore toxicological qualification of Sodium picosulfate Impurity 15 and ICH M7 mutagenic impurity assessment of Sodium picosulfate Impurity 15 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Sodium picosulfate Impurity 15 and acceptable intake and limit justification for Sodium picosulfate Impurity 15. 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 Sodium picosulfate Impurity 15

Explore Altox services and software through the Altox Pharma-Hub.