EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9V4S232P62
EPA CompTox	DTXSID50191073

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9V4S232P62

EPA CompTox

DTXSID50191073


InChI Key	FVQKQPVVCKOWLM-UHFFFAOYSA-N
Smiles	NCCc1c[nH]c2c1cc(Cl)cc2
InChI	InChI=1S/C10H11ClN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2

InChI Key

FVQKQPVVCKOWLM-UHFFFAOYSA-N

Smiles

NCCc1c[nH]c2c1cc(Cl)cc2

InChI

InChI=1S/C10H11ClN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2

Property Name	Value
Molecular Formula	C10H11Cl1N2
Molecular Weight	194.06
AlogP	2.32
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	41.81
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H11Cl1N2

Molecular Weight

194.06

AlogP

2.32

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

41.81

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	3764-94-1
NORMAN SUSDAT
FDA SRS	9V4S232P62
PubChem	77379
ChemSpider	69793.0

Resources

Reference

CAS NUMBER

3764-94-1

NORMAN SUSDAT

FDA SRS

9V4S232P62

PubChem

77379

ChemSpider

69793.0

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

5-CHLORO-1H-INDOLE-3-ETHYLAMINE

Structure

Physicochemical Descriptors

Cross References