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Pharmaceutical impurity

Acetylcysteine EP Impurity B

Acetylcysteine EP Impurity B is listed in the pharmaceutical impurity collection under CAS 52-90-4. Its represented structure has formula C3H7NO2S and a calculated molecular weight of 121.16 g/mol.

2D chemical structure

N H 2 S H O H O ( R )

Chemical identity

Catalog name
Acetylcysteine EP Impurity B
Common name
Acetylcysteine EP Impurity B
Chemical name
(2R)-2-amino-3-sulfanylpropanoic acid
CAS
52-90-4
SMILES
N[C@@H](CS)C(=O)O
InChI
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
InChIKey
XUJNEKJLAYXESH-REOHCLBHSA-N
Associated API
Acetylcysteine

Record ID: A4641af7606e2

Computed properties

C3H7NO2S Molecular formula
121.161 g/molMolecular weight
121.0197 DaMonoisotopic exact mass
63.32 ŲTopological polar surface area
-0.6719 Calculated LogP (Wildman–Crippen)
29.4642 cm³/molMolar refractivity (Wildman–Crippen)
3 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.

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 S 0 2 4 6 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 weight121.1612.14
Calculated LogP (Wildman–Crippen)-0.67199.28
Topological polar surface area63.3243.62
Hydrogen-bond acceptors333.13
Hydrogen-bond donors381.39
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC3H7NO2Sdimensionless
Molecular weight121.161g/mol
Monoisotopic exact mass121.0197Da
Topological polar surface area63.32Ų
Calculated LogP (Wildman–Crippen)-0.6719dimensionless
Molar refractivity (Wildman–Crippen)29.4642cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors3count
Rotatable bonds (strict)2count
Heavy atoms7count
Heteroatoms4count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.6667fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area46.9198Ų
Valence electrons42count
Radical electrons0count
Bertz complexity75.3352index
Balaban J3.3434index

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 Acetylcysteine EP Impurity B

Qualification and safety assessment of Acetylcysteine EP Impurity B

Explore toxicological qualification of Acetylcysteine EP Impurity B and ICH M7 mutagenic impurity assessment of Acetylcysteine EP Impurity B for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Acetylcysteine EP Impurity B and acceptable intake and limit justification for Acetylcysteine EP Impurity B. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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 Acetylcysteine EP Impurity B

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