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API & reference standards

Phencyclidine Hydrochloride CII

Phencyclidine Hydrochloride CII is listed in the API and reference-standard collection. Its represented structure has formula C17H26ClN and a calculated molecular weight of 279.86 g/mol.

2D chemical structure

H C l N

Chemical identity

Catalog name
Phencyclidine Hydrochloride CII
Common name
Phencyclidine Hydrochloride CII
Chemical name
1-(1-phenylcyclohexyl)piperidine;hydrochloride
CAS
Not available
SMILES
Cl.c1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChI
InChI=1S/C17H25N.ClH/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18;/h1,4-5,10-11H,2-3,6-9,12-15H2;1H
InChIKey
BUAJNGPDPGKBGV-UHFFFAOYSA-N

Record ID: A5ff8ca281e6b

Computed properties

C17H26ClN Molecular formula
279.855 g/molMolecular weight
279.1754 DaMonoisotopic exact mass
3.24 ŲTopological polar surface area
4.7537 Calculated LogP (Wildman–Crippen)
83.877 cm³/molMolar refractivity (Wildman–Crippen)
1 countHydrogen-bond acceptors
0 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.

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 6 12 18 24 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 weight279.85538.10
Calculated LogP (Wildman–Crippen)4.753787.48
Topological polar surface area3.241.30
Hydrogen-bond acceptors14.43
Hydrogen-bond donors011.28
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC17H26ClNdimensionless
Molecular weight279.855g/mol
Monoisotopic exact mass279.1754Da
Topological polar surface area3.24Ų
Calculated LogP (Wildman–Crippen)4.7537dimensionless
Molar refractivity (Wildman–Crippen)83.877cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors0count
Rotatable bonds (strict)2count
Heavy atoms19count
Heteroatoms2count
Rings3count
Aromatic rings1count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.6471fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area123.347Ų
Valence electrons106count
Radical electrons0count
Bertz complexity364.1083index
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 Phencyclidine Hydrochloride CII

PDE, HBEL and impurity assessment for Phencyclidine Hydrochloride CII

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

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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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