EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4399175D8N
EPA CompTox	DTXSID40273958

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4399175D8N

EPA CompTox

DTXSID40273958


InChI Key	MLQRZXNZHAOCHQ-DENIHFKCSA-N
Smiles	CCC(=O)N(c1ccccc1)[C@@H]1CCN(CCc2ccccc2)C[C@H]1C
InChI	InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/t19-,22-/m1/s1

InChI Key

MLQRZXNZHAOCHQ-DENIHFKCSA-N

Smiles

CCC(=O)N(c1ccccc1)[C@@H]1CCN(CCc2ccccc2)C[C@H]1C

InChI

InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/t19-,22-/m1/s1

Property Name	Value
Molecular Formula	C23H30N2O
Molecular Weight	350.24
AlogP	4.38
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	23.55
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C23H30N2O

Molecular Weight

350.24

AlogP

4.38

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

23.55

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	78995-17-2
NORMAN SUSDAT
FDA SRS	4399175D8N
PubChem	5745882

Resources

Reference

CAS NUMBER

78995-17-2

NORMAN SUSDAT

FDA SRS

4399175D8N

PubChem

5745882

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

TRANS-3-METHYLFENTANYL

Structure

Physicochemical Descriptors

Cross References