EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	QMV9MZ6TUU
EPA CompTox	DTXSID10190663

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

QMV9MZ6TUU

EPA CompTox

DTXSID10190663


InChI Key	PYFDZOCGFHIRST-UHFFFAOYSA-N
Smiles	Cl.IC1=CC=CC(=C1)CN
InChI	InChI=1/C7H8IN.ClH/c8-7-3-1-2-6(4-7)5-9;/h1-4H,5,9H2;1H

InChI Key

PYFDZOCGFHIRST-UHFFFAOYSA-N

Smiles

Cl.IC1=CC=CC(=C1)CN

InChI

InChI=1/C7H8IN.ClH/c8-7-3-1-2-6(4-7)5-9;/h1-4H,5,9H2;1H

Property Name	Value
Molecular Formula	C7H8IN
Molecular Weight	268.95
AlogP	2.17
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	26.02
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H8IN

Molecular Weight

268.95

AlogP

2.17

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

26.02

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	3718-88-5
NORMAN SUSDAT
FDA SRS	QMV9MZ6TUU
PubChem	97012

Resources

Reference

CAS NUMBER

3718-88-5

NORMAN SUSDAT

FDA SRS

QMV9MZ6TUU

PubChem

97012

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

3-IODOBENZYLAMINE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References