EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MH922908EB
EPA CompTox	DTXSID2045492

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MH922908EB

EPA CompTox

DTXSID2045492


InChI Key	WNIDXAKKFOKNEF-UHFFFAOYSA-N
Smiles	CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O
InChI	InChI=1S/C16H22N2O5/c1-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)

InChI Key

WNIDXAKKFOKNEF-UHFFFAOYSA-N

Smiles

CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O

InChI

InChI=1S/C16H22N2O5/c1-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)

Property Name	Value
Molecular Formula	C16H22N2O5
Molecular Weight	322.15
AlogP	1.87
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	110.43
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H22N2O5

Molecular Weight

322.15

AlogP

1.87

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

110.43

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	63245-28-3
NORMAN SUSDAT
FDA SRS	MH922908EB
PubChem	170344
ChemSpider	148943.0

Resources

Reference

CAS NUMBER

63245-28-3

NORMAN SUSDAT

FDA SRS

MH922908EB

PubChem

170344

ChemSpider

148943.0

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

ETIFENIN

Structure

Physicochemical Descriptors

Cross References