EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U5C16CI3HW
EPA CompTox	DTXSID20186214

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U5C16CI3HW

EPA CompTox

DTXSID20186214


InChI Key	LJDRCIHLYQOFIR-UHFFFAOYSA-N
Smiles	CCN(CC)CCNc1c2c(=O)c3ccccc3sc2ccc1
InChI	InChI=1S/C19H22N2OS/c1-3-21(4-2)13-12-20-15-9-7-11-17-18(15)19(22)14-8-5-6-10-16(14)23-17/h5-11,20H,3-4,12-13H2,1-2H3

InChI Key

LJDRCIHLYQOFIR-UHFFFAOYSA-N

Smiles

CCN(CC)CCNc1c2c(=O)c3ccccc3sc2ccc1

InChI

InChI=1S/C19H22N2OS/c1-3-21(4-2)13-12-20-15-9-7-11-17-18(15)19(22)14-8-5-6-10-16(14)23-17/h5-11,20H,3-4,12-13H2,1-2H3

Property Name	Value
Molecular Formula	C19H22N2O1S1
Molecular Weight	326.15
AlogP	4.17
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	32.34
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H22N2O1S1

Molecular Weight

326.15

AlogP

4.17

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

32.34

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	32484-50-7
NORMAN SUSDAT
FDA SRS	U5C16CI3HW
PubChem	72735
ChemSpider	65574.0

Resources

Reference

CAS NUMBER

32484-50-7

NORMAN SUSDAT

FDA SRS

U5C16CI3HW

PubChem

72735

ChemSpider

65574.0

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

4-DESMETHYLLUCANTHONE

Structure

Physicochemical Descriptors

Cross References