EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0Q6HMM3XRC
EPA CompTox	DTXSID80210387

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0Q6HMM3XRC

EPA CompTox

DTXSID80210387


InChI Key	VNJRIWXLPIYFGI-UHFFFAOYSA-N
Smiles	CN1CCN(CC1)C1=Nc2cc(O)ccc2Oc2ccc(Cl)cc12
InChI	InChI=1S/C18H18ClN3O2/c1-21-6-8-22(9-7-21)18-14-10-12(19)2-4-16(14)24-17-5-3-13(23)11-15(17)20-18/h2-5,10-11,23H,6-9H2,1H3

InChI Key

VNJRIWXLPIYFGI-UHFFFAOYSA-N

Smiles

CN1CCN(CC1)C1=Nc2cc(O)ccc2Oc2ccc(Cl)cc12

InChI

InChI=1S/C18H18ClN3O2/c1-21-6-8-22(9-7-21)18-14-10-12(19)2-4-16(14)24-17-5-3-13(23)11-15(17)20-18/h2-5,10-11,23H,6-9H2,1H3

Property Name	Value
Molecular Formula	C18H18Cl1N3O2
Molecular Weight	343.11
AlogP	3.48
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Polar Surface Area	48.3
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H18Cl1N3O2

Molecular Weight

343.11

AlogP

3.48

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Polar Surface Area

48.3

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	61443-77-4
NORMAN SUSDAT
FDA SRS	0Q6HMM3XRC
PubChem	43655
ChemSpider	39783.0

Resources

Reference

CAS NUMBER

61443-77-4

NORMAN SUSDAT

FDA SRS

0Q6HMM3XRC

PubChem

43655

ChemSpider

39783.0

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-HYDROXYLOXAPINE

Structure

Physicochemical Descriptors

Cross References