EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E65W20MU7A

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E65W20MU7A


InChI Key	WUWQJTCTWGJDSK-UHFFFAOYSA-N
Smiles	CN1CCN(CC1)C2Cc3ccc(Cl)cc3Sc4ccccc24.OC(=O)C=C/C(O)=O
InChI	InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-6-7-15(20)13-19(14)23-18-5-3-2-4-16(17)18/h2-7,13,17H,8-12H2,1H3

InChI Key

WUWQJTCTWGJDSK-UHFFFAOYSA-N

Smiles

CN1CCN(CC1)C2Cc3ccc(Cl)cc3Sc4ccccc24.OC(=O)C=C/C(O)=O

InChI

InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-6-7-15(20)13-19(14)23-18-5-3-2-4-16(17)18/h2-7,13,17H,8-12H2,1H3

Property Name	Value
Molecular Formula	C19H21Cl1N2S1
Molecular Weight	344.11
AlogP	4.34
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	6.48
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H21Cl1N2S1

Molecular Weight

344.11

AlogP

4.34

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

6.48

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	13448-22-1
NORMAN SUSDAT
FDA SRS	E65W20MU7A

Resources

Reference

CAS NUMBER

13448-22-1

NORMAN SUSDAT

FDA SRS

E65W20MU7A

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

OCTOCLOTHEPINE

Structure

Physicochemical Descriptors

Cross References