EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	C4UL3HTE7T
EPA CompTox	DTXSID20897232

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

C4UL3HTE7T

EPA CompTox

DTXSID20897232


InChI Key	VZPKOWYCGWOYRF-UHFFFAOYSA-N
Smiles	CC(CC1=CC=C(C=C1)I)N
InChI	InChI=1S/C9H12IN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3

InChI Key

VZPKOWYCGWOYRF-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C9H12IN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3

Property Name	Value
Molecular Formula	C9H12I1N1
Molecular Weight	261.0
AlogP	2.18
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

C9H12I1N1

Molecular Weight

261.0

AlogP

2.18

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	21894-72-4
NORMAN SUSDAT
FDA SRS	C4UL3HTE7T
PubChem	123870
ChemSpider	110407.0

Resources

Reference

CAS NUMBER

21894-72-4

NORMAN SUSDAT

FDA SRS

C4UL3HTE7T

PubChem

123870

ChemSpider

110407.0

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-IODOAMPHETAMINE

Structure

Physicochemical Descriptors

Cross References