EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MX52WBC8EV

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MX52WBC8EV


InChI Key	NYISTOZKVCMVEL-UHFFFAOYSA-N
Smiles	COCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3F
InChI	InChI=1S/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3

InChI Key

NYISTOZKVCMVEL-UHFFFAOYSA-N

Smiles

COCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3F

InChI

InChI=1S/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3

Property Name	Value
Molecular Formula	C22H27F1N2O2
Molecular Weight	370.21
AlogP	3.51
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	32.78
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H27F1N2O2

Molecular Weight

370.21

AlogP

3.51

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

32.78

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	101343-69-5
NORMAN SUSDAT
FDA SRS	MX52WBC8EV
PubChem	60575
ChemSpider	54604.0

Resources

Reference

CAS NUMBER

101343-69-5

NORMAN SUSDAT

FDA SRS

MX52WBC8EV

PubChem

60575

ChemSpider

54604.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References