EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	4548UM725F
EPA CompTox	DTXSID4034601

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

4548UM725F

EPA CompTox

DTXSID4034601


InChI Key	RYAUSSKQMZRMAI-ALOPSCKCSA-N
Smiles	CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C
InChI	InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+

InChI Key

RYAUSSKQMZRMAI-ALOPSCKCSA-N

Smiles

CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C

InChI

InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+

Property Name	Value
Molecular Formula	C20H33NO
Molecular Weight	303.26
AlogP	4.27
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	12.47
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H33NO

Molecular Weight

303.26

AlogP

4.27

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

12.47

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	67564-91-4
NORMAN SUSDAT
FDA SRS	4548UM725F
PubChem	93365

Resources

Reference

CAS NUMBER

67564-91-4

NORMAN SUSDAT

FDA SRS

4548UM725F

PubChem

93365

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, 23^rd March 2026

(2R,6S)-FENPROPIMORPH

Structure

Physicochemical Descriptors

Cross References