EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N8516V0WOM
EPA CompTox	DTXSID40218864

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N8516V0WOM

EPA CompTox

DTXSID40218864


InChI Key	WLYWZMQECNKDLI-UHFFFAOYSA-N
Smiles	CCCCc1nc2cc(CN3CCN(CC3)C(c4ccccc4)c5ccccc5)ccc2n1CC
InChI	InChI=1S/C31H38N4/c1-3-5-16-30-32-28-23-25(17-18-29(28)35(30)4-2)24-33-19-21-34(22-20-33)31(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-15,17-18,23,31H,3-5,16,19-22,24H2,1-2H3

InChI Key

WLYWZMQECNKDLI-UHFFFAOYSA-N

Smiles

CCCCc1nc2cc(CN3CCN(CC3)C(c4ccccc4)c5ccccc5)ccc2n1CC

InChI

InChI=1S/C31H38N4/c1-3-5-16-30-32-28-23-25(17-18-29(28)35(30)4-2)24-33-19-21-34(22-20-33)31(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-15,17-18,23,31H,3-5,16,19-22,24H2,1-2H3

Property Name	Value
Molecular Formula	C31H38N4
Molecular Weight	466.31
AlogP	6.31
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	24.3
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C31H38N4

Molecular Weight

466.31

AlogP

6.31

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

24.3

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	68741-18-4
NORMAN SUSDAT
FDA SRS	N8516V0WOM

Resources

Reference

CAS NUMBER

68741-18-4

NORMAN SUSDAT

FDA SRS

N8516V0WOM

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

BUTERIZINE

Structure

Physicochemical Descriptors

Cross References