EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	960NX27Z07
EPA CompTox	DTXSID80232882

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

960NX27Z07

EPA CompTox

DTXSID80232882


InChI Key	DBOUGBAQLIXZLV-UHFFFAOYSA-N
Smiles	CCN(CC)CCCN1c2ccccc2Sc2ccc(Cl)cc12
InChI	InChI=1S/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3

InChI Key

DBOUGBAQLIXZLV-UHFFFAOYSA-N

Smiles

CCN(CC)CCCN1c2ccccc2Sc2ccc(Cl)cc12

InChI

InChI=1S/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3

Property Name	Value
Molecular Formula	C19H23Cl1N2S1
Molecular Weight	346.13
AlogP	5.67
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	6.48
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H23Cl1N2S1

Molecular Weight

346.13

AlogP

5.67

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

6.48

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	84-01-5
NORMAN SUSDAT
FDA SRS	960NX27Z07
PubChem	65750
ChemSpider	59173.0

Resources

Reference

CAS NUMBER

84-01-5

NORMAN SUSDAT

FDA SRS

960NX27Z07

PubChem

65750

ChemSpider

59173.0

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

CHLORPROETHAZINE

Structure

Physicochemical Descriptors

Cross References