EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0D4T741I48
EPA CompTox	DTXSID40210388

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0D4T741I48

EPA CompTox

DTXSID40210388


InChI Key	QDWNOKXUZTYVGO-UHFFFAOYSA-N
Smiles	Oc1ccc2Oc3ccc(Cl)cc3C(=Nc2c1)N1CCNCC1
InChI	InChI=1S/C17H16ClN3O2/c18-11-1-3-15-13(9-11)17(21-7-5-19-6-8-21)20-14-10-12(22)2-4-16(14)23-15/h1-4,9-10,19,22H,5-8H2

InChI Key

QDWNOKXUZTYVGO-UHFFFAOYSA-N

Smiles

Oc1ccc2Oc3ccc(Cl)cc3C(=Nc2c1)N1CCNCC1

InChI

InChI=1S/C17H16ClN3O2/c18-11-1-3-15-13(9-11)17(21-7-5-19-6-8-21)20-14-10-12(22)2-4-16(14)23-15/h1-4,9-10,19,22H,5-8H2

Property Name	Value
Molecular Formula	C17H16Cl1N3O2
Molecular Weight	329.09
AlogP	3.13
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Polar Surface Area	57.09
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H16Cl1N3O2

Molecular Weight

329.09

AlogP

3.13

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Polar Surface Area

57.09

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	61443-78-5
NORMAN SUSDAT
FDA SRS	0D4T741I48
PubChem	43656
ChemSpider	39784.0

Resources

Reference

CAS NUMBER

61443-78-5

NORMAN SUSDAT

FDA SRS

0D4T741I48

PubChem

43656

ChemSpider

39784.0

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

8-HYDROXYAMOXAPINE

Structure

Physicochemical Descriptors

Cross References