EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	042M8757YH
EPA CompTox	DTXSID80747784

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

042M8757YH

EPA CompTox

DTXSID80747784


InChI Key	OZMMLYFAEKBWEE-OAGGEKHMSA-N
Smiles	CC(CN1CC(C)OC(C)C1)Cc1ccc(cc1)C(C)(C)C(O)=O
InChI	InChI=1S/C20H31NO3/c1-14(11-21-12-15(2)24-16(3)13-21)10-17-6-8-18(9-7-17)20(4,5)19(22)23/h6-9,14-16H,10-13H2,1-5H3,(H,22,23)

InChI Key

OZMMLYFAEKBWEE-OAGGEKHMSA-N

Smiles

CC(CN1CC(C)OC(C)C1)Cc1ccc(cc1)C(C)(C)C(O)=O

InChI

InChI=1S/C20H31NO3/c1-14(11-21-12-15(2)24-16(3)13-21)10-17-6-8-18(9-7-17)20(4,5)19(22)23/h6-9,14-16H,10-13H2,1-5H3,(H,22,23)

Property Name	Value
Molecular Formula	C20H31N1O3
Molecular Weight	333.23
AlogP	3.34
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	49.77
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H31N1O3

Molecular Weight

333.23

AlogP

3.34

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

49.77

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	121098-45-1
NORMAN SUSDAT
FDA SRS	042M8757YH
PubChem	96361081
ChemSpider	52563232.0

Resources

Reference

CAS NUMBER

121098-45-1

NORMAN SUSDAT

FDA SRS

042M8757YH

PubChem

96361081

ChemSpider

52563232.0

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

FENPROPIMORPHIC ACID

Structure

Physicochemical Descriptors

Cross References