EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y8263089ZX
EPA CompTox	DTXSID50868495

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y8263089ZX

EPA CompTox

DTXSID50868495


InChI Key	FRPRNNRJTCONEC-UHFFFAOYSA-N
Smiles	CCC(=O)N(C1CCN(CC1C)CC(C2=CC=CC=C2)O)C3=CC=CC=C3
InChI	InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3

InChI Key

FRPRNNRJTCONEC-UHFFFAOYSA-N

Smiles

CCC(=O)N(C1CCN(CC1C)CC(C2=CC=CC=C2)O)C3=CC=CC=C3

InChI

InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3

Property Name	Value
Molecular Formula	C23H30N2O2
Molecular Weight	366.23
AlogP	3.87
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	43.78
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H30N2O2

Molecular Weight

366.23

AlogP

3.87

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

43.78

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	78995-14-9
NORMAN SUSDAT
FDA SRS	Y8263089ZX
PubChem	62279
ChemSpider	56080.0

Resources

Reference

CAS NUMBER

78995-14-9

NORMAN SUSDAT

FDA SRS

Y8263089ZX

PubChem

62279

ChemSpider

56080.0

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

OHMEFENTANYL

Structure

Physicochemical Descriptors

Cross References