EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BKY8H56395
EPA CompTox	DTXSID6057746

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BKY8H56395

EPA CompTox

DTXSID6057746


InChI Key	BAQKJENAVQLANS-UHFFFAOYSA-N
Smiles	CCC(C(=O)OCCN1CCOC(C1C)c1ccccc1)c1ccccc1
InChI	InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3

InChI Key

BAQKJENAVQLANS-UHFFFAOYSA-N

Smiles

CCC(C(=O)OCCN1CCOC(C1C)c1ccccc1)c1ccccc1

InChI

InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3

Property Name	Value
Molecular Formula	C23H29N1O3
Molecular Weight	367.21
AlogP	4.19
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	38.77
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H29N1O3

Molecular Weight

367.21

AlogP

4.19

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

38.77

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	4378-36-3
NORMAN SUSDAT
FDA SRS	BKY8H56395
PubChem	20395
ChemSpider	19210.0

Resources

Reference

CAS NUMBER

4378-36-3

NORMAN SUSDAT

FDA SRS

BKY8H56395

PubChem

20395

ChemSpider

19210.0

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

FENBUTRAZATE

Structure

Physicochemical Descriptors

Cross References