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API & reference standards

Fentanyl Citrate

Fentanyl Citrate is listed in the API and reference-standard collection under CAS 990-73-8. Its represented structure has formula C28H36N2O8 and a calculated molecular weight of 528.60 g/mol.

2D chemical structure

O N N O H O O H O O H O O H

Chemical identity

Catalog name
Fentanyl Citrate
Common name
Fentanyl Citrate
Chemical name
2-hydroxypropane-1,2,3-tricarboxylic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CAS
990-73-8
SMILES
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI
InChI=1S/C22H28N2O.C6H8O7/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,21H,2,13-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
IVLVTNPOHDFFCJ-UHFFFAOYSA-N
Associated API
Fentanyl Citrate | Fentanyl; Fentanyl Citrate | Fentanyl Citrate; Fentanyl

Record ID: A0fc20b8e9432

Computed properties

C28H36N2O8 Molecular formula
528.602 g/molMolecular weight
528.2472 DaMonoisotopic exact mass
155.68 ŲTopological polar surface area
2.8882 Calculated LogP (Wildman–Crippen)
140.9182 cm³/molMolar refractivity (Wildman–Crippen)
6 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.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 8 16 24 32 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 weight528.60287.65
Calculated LogP (Wildman–Crippen)2.888259.57
Topological polar surface area155.6890.21
Hydrogen-bond acceptors675.83
Hydrogen-bond donors489.70
Rotatable bonds (strict)1191.78

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC28H36N2O8dimensionless
Molecular weight528.602g/mol
Monoisotopic exact mass528.2472Da
Topological polar surface area155.68Ų
Calculated LogP (Wildman–Crippen)2.8882dimensionless
Molar refractivity (Wildman–Crippen)140.9182cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors4count
Rotatable bonds (strict)11count
Heavy atoms38count
Heteroatoms10count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4286fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area221.6703Ų
Valence electrons206count
Radical electrons0count
Bertz complexity1,037.038index
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 Fentanyl Citrate

PDE, HBEL and impurity assessment for Fentanyl Citrate

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

For pharmaceutical development, explore prediction of degradation products of Fentanyl Citrate and qualification of impurities related to Fentanyl Citrate.

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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