EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9Y0T619B3U
EPA CompTox	DTXSID70862278

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9Y0T619B3U

EPA CompTox

DTXSID70862278


InChI Key	OGNRRAFRDFGFKA-UHFFFAOYSA-N
Smiles	CN(C)CCOC(c1ccccc1)c2ccccc2C(C)(C)C
InChI	InChI=1S/C21H29NO/c1-21(2,3)19-14-10-9-13-18(19)20(23-16-15-22(4)5)17-11-7-6-8-12-17/h6-14,20H,15-16H2,1-5H3

InChI Key

OGNRRAFRDFGFKA-UHFFFAOYSA-N

Smiles

CN(C)CCOC(c1ccccc1)c2ccccc2C(C)(C)C

InChI

InChI=1S/C21H29NO/c1-21(2,3)19-14-10-9-13-18(19)20(23-16-15-22(4)5)17-11-7-6-8-12-17/h6-14,20H,15-16H2,1-5H3

Property Name	Value
Molecular Formula	C21H29N1O1
Molecular Weight	311.22
AlogP	4.65
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	12.47
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H29N1O1

Molecular Weight

311.22

AlogP

4.65

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

12.47

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	604-74-0
NORMAN SUSDAT
FDA SRS	9Y0T619B3U

Resources

Reference

CAS NUMBER

604-74-0

NORMAN SUSDAT

FDA SRS

9Y0T619B3U

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

BUFENADRINE

Structure

Physicochemical Descriptors

Cross References