EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M514041RF7
EPA CompTox	DTXSID90868474

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M514041RF7

EPA CompTox

DTXSID90868474


InChI Key	DWAWDSVKAUWFHC-QHCPKHFHSA-N
Smiles	CC(C)[C@@](C#N)(CCCN(C)CCc1ccccc1)c1ccccc1
InChI	InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/t23-/m0/s1

InChI Key

DWAWDSVKAUWFHC-QHCPKHFHSA-N

Smiles

CC(C)[C@@](C#N)(CCCN(C)CCc1ccccc1)c1ccccc1

InChI

InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/t23-/m0/s1

Property Name	Value
Molecular Formula	C23H30N2
Molecular Weight	334.24
AlogP	5.06
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	27.03
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C23H30N2

Molecular Weight

334.24

AlogP

5.06

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

27.03

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	78370-13-5
NORMAN SUSDAT
FDA SRS	M514041RF7
PubChem	72027

Resources

Reference

CAS NUMBER

78370-13-5

NORMAN SUSDAT

FDA SRS

M514041RF7

PubChem

72027

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

EMOPAMIL

Structure

Physicochemical Descriptors

Cross References