EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	897NVD4A52
EPA CompTox	DTXSID90897229

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

897NVD4A52

EPA CompTox

DTXSID90897229


InChI Key	WWPITPSIWMXDPE-UHFFFAOYSA-N
Smiles	CC(CC1=CC=C(C=C1)Cl)N
InChI	InChI=1S/C9H12ClN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3

InChI Key

WWPITPSIWMXDPE-UHFFFAOYSA-N

Smiles

CC(CC1=CC=C(C=C1)Cl)N

InChI

InChI=1S/C9H12ClN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3

Property Name	Value
Molecular Formula	C9H12Cl1N1
Molecular Weight	169.07
AlogP	2.23
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	26.02
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H12Cl1N1

Molecular Weight

169.07

AlogP

2.23

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

26.02

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	64-12-0
NORMAN SUSDAT
FDA SRS	897NVD4A52
PubChem	3127
ChemSpider	3015.0

Resources

Reference

CAS NUMBER

64-12-0

NORMAN SUSDAT

FDA SRS

897NVD4A52

PubChem

3127

ChemSpider

3015.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-CHLOROAMPHETAMINE

Structure

Physicochemical Descriptors

Cross References