EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RHW35E1G7E
EPA CompTox	DTXSID30196980

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RHW35E1G7E

EPA CompTox

DTXSID30196980


InChI Key	KJTKYGFGPQSRRA-UHFFFAOYSA-N
Smiles	CCOC(=O)C1(CCN(CCOCCO)CC1)c1ccccc1
InChI	InChI=1S/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3

InChI Key

KJTKYGFGPQSRRA-UHFFFAOYSA-N

Smiles

CCOC(=O)C1(CCN(CCOCCO)CC1)c1ccccc1

InChI

InChI=1S/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3

Property Name	Value
Molecular Formula	C18H27N1O4
Molecular Weight	321.19
AlogP	1.59
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	59.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H27N1O4

Molecular Weight

321.19

AlogP

1.59

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

59.0

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	469-82-9
NORMAN SUSDAT
FDA SRS	RHW35E1G7E
PubChem	61122
ChemSpider	55070.0

Resources

Reference

CAS NUMBER

469-82-9

NORMAN SUSDAT

FDA SRS

RHW35E1G7E

PubChem

61122

ChemSpider

55070.0

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

ETOXERIDINE

Structure

Physicochemical Descriptors

Cross References