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Pharmaceutical impurity

Norepinephrine Impurity 16

Norepinephrine Impurity 16 is listed in the pharmaceutical impurity collection under CAS 329-65-7. Its represented structure has formula C9H13NO3 and a calculated molecular weight of 183.21 g/mol.

2D chemical structure

H N H O O H O H

Chemical identity

Catalog name
Norepinephrine Impurity 16
Common name
Norepinephrine Impurity 16
Chemical name
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CAS
329-65-7
SMILES
CNCC(O)c1ccc(O)c(O)c1
InChI
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
InChIKey
UCTWMZQNUQWSLP-UHFFFAOYSA-N
Associated API
Norepinephrine

Record ID: Aaef005a2f834

Computed properties

C9H13NO3 Molecular formula
183.207 g/molMolecular weight
183.0895 DaMonoisotopic exact mass
72.72 ŲTopological polar surface area
0.3506 Calculated LogP (Wildman–Crippen)
48.6581 cm³/molMolar refractivity (Wildman–Crippen)
4 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. 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 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 weight183.20713.22
Calculated LogP (Wildman–Crippen)0.350617.17
Topological polar surface area72.7252.01
Hydrogen-bond acceptors450.68
Hydrogen-bond donors489.70
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC9H13NO3dimensionless
Molecular weight183.207g/mol
Monoisotopic exact mass183.0895Da
Topological polar surface area72.72Ų
Calculated LogP (Wildman–Crippen)0.3506dimensionless
Molar refractivity (Wildman–Crippen)48.6581cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors4count
Rotatable bonds (strict)3count
Heavy atoms13count
Heteroatoms4count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area76.4588Ų
Valence electrons72count
Radical electrons0count
Bertz complexity288.1883index
Balaban J2.8352index

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 Norepinephrine Impurity 16

Qualification and safety assessment of Norepinephrine Impurity 16

Explore toxicological qualification of Norepinephrine Impurity 16 and ICH M7 mutagenic impurity assessment of Norepinephrine Impurity 16 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Norepinephrine Impurity 16 and acceptable intake and limit justification for Norepinephrine Impurity 16. 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.

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