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Pharmaceutical impurity

Norepinephrine-D6 Hydrochloride

Norepinephrine-D6 Hydrochloride is listed in the pharmaceutical impurity collection under CAS 1219803-04-9. Its represented structure has formula C8H12ClNO3 and a calculated molecular weight of 211.68 g/mol.

2D chemical structure

H C l 2 H 2 H 2 H O H 2 H 2 H N H 2 2 H H O H O

Chemical identity

Catalog name
Norepinephrine-D6 Hydrochloride
Common name
Norepinephrine-D6 Hydrochloride
Chemical name
4-(2-amino-1,2,2-trideuterio-1-hydroxyethyl)-3,5,6-trideuteriobenzene-1,2-diol;hydrochloride
CAS
1219803-04-9
SMILES
Cl.[2H]c1c([2H])c(C([2H])(O)C([2H])([2H])N)c([2H])c(O)c1O
InChI
InChI=1S/C8H11NO3.ClH/c9-4-8(12)5-1-2-6(10)7(11)3-5;/h1-3,8,10-12H,4,9H2;1H/i1D,2D,3D,4D2,8D;
InChIKey
FQTFHMSZCSUVEU-GVFLBQLQSA-N

Record ID: A33b56d7e742a

Computed properties

C8H12ClNO3 Molecular formula
211.6776 g/molMolecular weight
211.0882 DaMonoisotopic exact mass
86.71 ŲTopological polar surface area
0.5117 Calculated LogP (Wildman–Crippen)
51.0338 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. The SMILES contains 2 disconnected components. Calculations retain all represented components. The structure contains 6 isotopically specified atoms. 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 Cl 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 weight211.677620.39
Calculated LogP (Wildman–Crippen)0.511718.97
Topological polar surface area86.7163.03
Hydrogen-bond acceptors450.68
Hydrogen-bond donors489.70
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC8H12ClNO3dimensionless
Molecular weight211.6776g/mol
Monoisotopic exact mass211.0882Da
Topological polar surface area86.71Ų
Calculated LogP (Wildman–Crippen)0.5117dimensionless
Molar refractivity (Wildman–Crippen)51.0338cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors4count
Rotatable bonds (strict)2count
Heavy atoms13count
Heteroatoms5count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.25fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms6count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area90.4668Ų
Valence electrons74count
Radical electrons0count
Bertz complexity475.2332index
Balaban J0index

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-D6 Hydrochloride

Qualification and safety assessment of Norepinephrine-D6 Hydrochloride

Explore toxicological qualification of Norepinephrine-D6 Hydrochloride and ICH M7 mutagenic impurity assessment of Norepinephrine-D6 Hydrochloride for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Norepinephrine-D6 Hydrochloride and acceptable intake and limit justification for Norepinephrine-D6 Hydrochloride. 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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