Pharmaceutical impurity

LevDobutamine

LevDobutamine is listed in the pharmaceutical impurity collection under CAS 61661-06-1. Its represented structure has formula C18H23NO3 and a calculated molecular weight of 301.39 g/mol.

2D chemical structure

Chemical identity

Catalog name: LevDobutamine
Common name: LevDobutamine
Chemical name: 4-[2-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol
CAS: 61661-06-1
SMILES: C[C@@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChI: InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m0/s1
InChIKey: JRWZLRBJNMZMFE-ZDUSSCGKSA-N

Record ID: A4e35ddddbeda

Computed properties

C18H23NO3 Molecular formula

301.386 g/molMolecular weight

301.1678 DaMonoisotopic exact mass

72.72 Å²Topological polar surface area

2.9568 Calculated LogP (Wildman–Crippen)

87.3681 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.

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	301.386	44.74
Calculated LogP (Wildman–Crippen)	2.9568	61.00
Topological polar surface area	72.72	52.01
Hydrogen-bond acceptors	4	50.68
Hydrogen-bond donors	4	89.70
Rotatable bonds (strict)	7	76.94

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C18H23NO3	dimensionless
Molecular weight	301.386	g/mol
Monoisotopic exact mass	301.1678	Da
Topological polar surface area	72.72	Å²
Calculated LogP (Wildman–Crippen)	2.9568	dimensionless
Molar refractivity (Wildman–Crippen)	87.3681	cm³/mol
Hydrogen-bond acceptors	4	count
Hydrogen-bond donors	4	count
Rotatable bonds (strict)	7	count
Heavy atoms	22	count
Heteroatoms	4	count
Rings	2	count
Aromatic rings	2	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	2	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	1	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	130.6107	Å²
Valence electrons	118	count
Radical electrons	0	count
Bertz complexity	595.7813	index
Balaban J	1.6964	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 LevDobutamine

Qualification and safety assessment of LevDobutamine

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

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

Discuss an assessment for LevDobutamine

Explore Altox services and software through the Altox Pharma-Hub.