EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	787AQ35GHR
EPA CompTox	DTXSID2046206

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

787AQ35GHR

EPA CompTox

DTXSID2046206


InChI Key	SRIJFPBZWUFLFD-UHFFFAOYSA-N
Smiles	[H+].[Cl-].O=C(N1CCN(CC1)Cc2ccccc2)c3oc4ccccc4c3
InChI	InChI=1S/C20H20N2O2/c23-20(19-14-17-8-4-5-9-18(17)24-19)22-12-10-21(11-13-22)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2

InChI Key

SRIJFPBZWUFLFD-UHFFFAOYSA-N

Smiles

[H+].[Cl-].O=C(N1CCN(CC1)Cc2ccccc2)c3oc4ccccc4c3

InChI

InChI=1S/C20H20N2O2/c23-20(19-14-17-8-4-5-9-18(17)24-19)22-12-10-21(11-13-22)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2

Property Name	Value
Molecular Formula	C20H20N2O2
Molecular Weight	320.15
AlogP	3.39
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	36.69
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H20N2O2

Molecular Weight

320.15

AlogP

3.39

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

36.69

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	41717-30-0
NORMAN SUSDAT
FDA SRS	787AQ35GHR

Resources

Reference

CAS NUMBER

41717-30-0

NORMAN SUSDAT

FDA SRS

787AQ35GHR

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

BEFURALINE

Structure

Physicochemical Descriptors

Cross References