Pharmaceutical impurity

Phenylephrine Impurity 6

Phenylephrine Impurity 6 is listed in the pharmaceutical impurity collection under CAS 51674-33-0. Its represented structure has formula C9H13NO and a calculated molecular weight of 151.21 g/mol.

2D chemical structure

Chemical identity

Catalog name: Phenylephrine Impurity 6
Common name: Phenylephrine Impurity 6
Chemical name: 3-[2-(methylamino)ethyl]phenol
CAS: 51674-33-0
SMILES: CNCCc1cccc(O)c1
InChI: InChI=1S/C9H13NO/c1-10-6-5-8-3-2-4-9(11)7-8/h2-4,7,10-11H,5-6H2,1H3
InChIKey: ZEWFJYYLEOBCNY-UHFFFAOYSA-N
Associated API: Phenylephrine

Record ID: A8581b4d9ac1d

Computed properties

C9H13NO Molecular formula

151.209 g/molMolecular weight

151.0997 DaMonoisotopic exact mass

32.26 Å²Topological polar surface area

1.1541 Calculated LogP (Wildman–Crippen)

45.7375 cm³/molMolar refractivity (Wildman–Crippen)

2 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.

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	151.209	6.23
Calculated LogP (Wildman–Crippen)	1.1541	27.66
Topological polar surface area	32.26	14.58
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	3	37.08

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C9H13NO	dimensionless
Molecular weight	151.209	g/mol
Monoisotopic exact mass	151.0997	Da
Topological polar surface area	32.26	Å²
Calculated LogP (Wildman–Crippen)	1.1541	dimensionless
Molar refractivity (Wildman–Crippen)	45.7375	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	3	count
Heavy atoms	11	count
Heteroatoms	2	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.3333	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	66.8703	Å²
Valence electrons	60	count
Radical electrons	0	count
Bertz complexity	222.5576	index
Balaban J	2.5648	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 Phenylephrine Impurity 6

Qualification and safety assessment of Phenylephrine Impurity 6

Explore toxicological qualification of Phenylephrine Impurity 6 and ICH M7 mutagenic impurity assessment of Phenylephrine Impurity 6 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Phenylephrine Impurity 6 and acceptable intake and limit justification for Phenylephrine Impurity 6. 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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