EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	36QM58LVGU
EPA CompTox	DTXSID80152955

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

36QM58LVGU

EPA CompTox

DTXSID80152955


InChI Key	RJSCINHYBGMIFT-UHFFFAOYSA-N
Smiles	CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1
InChI	InChI=1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3

InChI Key

RJSCINHYBGMIFT-UHFFFAOYSA-N

Smiles

CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1

InChI

InChI=1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3

Property Name	Value
Molecular Formula	C25H31FN6O2
Molecular Weight	466.25
AlogP	3.03
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	8.0
Polar Surface Area	76.26
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C25H31FN6O2

Molecular Weight

466.25

AlogP

3.03

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

8.0

Polar Surface Area

76.26

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	120656-93-1
NORMAN SUSDAT
FDA SRS	36QM58LVGU

Resources

Reference

CAS NUMBER

120656-93-1

NORMAN SUSDAT

FDA SRS

36QM58LVGU

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

TREFENTANIL

Structure

Physicochemical Descriptors

Cross References