Pharmaceutical impurity

Arginine Impurity 26

Arginine Impurity 26 is listed in the pharmaceutical impurity collection under CAS 2480-28-6. Its represented structure has formula C7H16N4O2 and a calculated molecular weight of 188.23 g/mol.

2D chemical structure

Chemical identity

Catalog name: Arginine Impurity 26
Common name: Arginine Impurity 26
Chemical name: (2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CAS: 2480-28-6
SMILES: CN[C@@H](CCCN=C(N)N)C(=O)O
InChI: InChI=1S/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1
InChIKey: NTWVQPHTOUKMDI-YFKPBYRVSA-N
Associated API: Arginine

Record ID: Acada279a3485

Computed properties

C7H16N4O2 Molecular formula

188.231 g/molMolecular weight

188.1273 DaMonoisotopic exact mass

113.73 Å²Topological polar surface area

-1.2874 Calculated LogP (Wildman–Crippen)

50.3943 cm³/molMolar refractivity (Wildman–Crippen)

3 countHydrogen-bond acceptors

4 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

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	188.231	14.58
Calculated LogP (Wildman–Crippen)	-1.2874	6.28
Topological polar surface area	113.73	79.15
Hydrogen-bond acceptors	3	33.13
Hydrogen-bond donors	4	89.70
Rotatable bonds (strict)	6	69.73

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C7H16N4O2	dimensionless
Molecular weight	188.231	g/mol
Monoisotopic exact mass	188.1273	Da
Topological polar surface area	113.73	Å²
Calculated LogP (Wildman–Crippen)	-1.2874	dimensionless
Molar refractivity (Wildman–Crippen)	50.3943	cm³/mol
Hydrogen-bond acceptors	3	count
Hydrogen-bond donors	4	count
Rotatable bonds (strict)	6	count
Heavy atoms	13	count
Heteroatoms	6	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	0.7143	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	1	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	77.0096	Å²
Valence electrons	76	count
Radical electrons	0	count
Bertz complexity	188.9316	index
Balaban J	3.6168	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 Arginine Impurity 26

Qualification and safety assessment of Arginine Impurity 26

Explore toxicological qualification of Arginine Impurity 26 and ICH M7 mutagenic impurity assessment of Arginine Impurity 26 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Arginine Impurity 26 and acceptable intake and limit justification for Arginine Impurity 26. 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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