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API & reference standards

Tetryzoline hydrochloride

Tetryzoline hydrochloride is listed in the API and reference-standard collection under CAS 522-48-5. Its represented structure has formula C13H17ClN2 and a calculated molecular weight of 236.75 g/mol.

2D chemical structure

H C l N N H

Chemical identity

Catalog name
Tetryzoline hydrochloride
Common name
Tetryzoline hydrochloride
Chemical name
2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride
CAS
522-48-5
SMILES
Cl.c1ccc2c(c1)CCCC2C1=NCCN1
InChI
InChI=1S/C13H16N2.ClH/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13;/h1-2,4,6,12H,3,5,7-9H2,(H,14,15);1H
InChIKey
BJORNXNYWNIWEY-UHFFFAOYSA-N

Record ID: Ab164ae63e7c7

Computed properties

C13H17ClN2 Molecular formula
236.746 g/molMolecular weight
236.108 DaMonoisotopic exact mass
24.39 ŲTopological polar surface area
2.53 Calculated LogP (Wildman–Crippen)
69.6737 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
1 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. 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 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N 0 4 8 12 16 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 weight236.74626.80
Calculated LogP (Wildman–Crippen)2.5352.76
Topological polar surface area24.399.04
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC13H17ClN2dimensionless
Molecular weight236.746g/mol
Monoisotopic exact mass236.108Da
Topological polar surface area24.39Ų
Calculated LogP (Wildman–Crippen)2.53dimensionless
Molar refractivity (Wildman–Crippen)69.6737cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)1count
Heavy atoms16count
Heteroatoms3count
Rings3count
Aromatic rings1count
Aliphatic rings2count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.4615fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area102.5726Ų
Valence electrons86count
Radical electrons0count
Bertz complexity400.674index
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 Tetryzoline hydrochloride

PDE, HBEL and impurity assessment for Tetryzoline hydrochloride

For a substance-specific assessment, request a PDE report for Tetryzoline hydrochloride or explore HBEL derivation for Tetryzoline hydrochloride. These services address exposure limits using toxicological evidence and the intended use of the substance.

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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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