EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3SHS7PS4PL
EPA CompTox	DTXSID30862032

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3SHS7PS4PL

EPA CompTox

DTXSID30862032


InChI Key	UXHRUDKGYGPMIE-UHFFFAOYSA-N
Smiles	Clc1cc(ccc1OCCCN2CCOCC2)c3ccccc3
InChI	InChI=1S/C19H22ClNO2/c20-18-15-17(16-5-2-1-3-6-16)7-8-19(18)23-12-4-9-21-10-13-22-14-11-21/h1-3,5-8,15H,4,9-14H2

InChI Key

UXHRUDKGYGPMIE-UHFFFAOYSA-N

Smiles

Clc1cc(ccc1OCCCN2CCOCC2)c3ccccc3

InChI

InChI=1S/C19H22ClNO2/c20-18-15-17(16-5-2-1-3-6-16)7-8-19(18)23-12-4-9-21-10-13-22-14-11-21/h1-3,5-8,15H,4,9-14H2

Property Name	Value
Molecular Formula	C19H22Cl1N1O2
Molecular Weight	331.13
AlogP	4.11
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	21.7
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H22Cl1N1O2

Molecular Weight

331.13

AlogP

4.11

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

21.7

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	494-14-4
NORMAN SUSDAT
FDA SRS	3SHS7PS4PL

Resources

Reference

CAS NUMBER

494-14-4

NORMAN SUSDAT

FDA SRS

3SHS7PS4PL

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

CHLORDIMORINE

Structure

Physicochemical Descriptors

Cross References