EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A872BMD83C
EPA CompTox	DTXSID20172819

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A872BMD83C

EPA CompTox

DTXSID20172819


InChI Key	AMUUVYMMGLMBIW-UHFFFAOYSA-N
Smiles	CC(=O)Nc1cc(I)ccc1
InChI	InChI=1S/C8H8INO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)

InChI Key

AMUUVYMMGLMBIW-UHFFFAOYSA-N

Smiles

CC(=O)Nc1cc(I)ccc1

InChI

InChI=1S/C8H8INO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H8I1N1O1
Molecular Weight	260.97
AlogP	2.9
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	32.59
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H8I1N1O1

Molecular Weight

260.97

AlogP

2.9

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

32.59

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	19230-45-6
NORMAN SUSDAT
FDA SRS	A872BMD83C
PubChem	87971
ChemSpider	79366.0

Resources

Reference

CAS NUMBER

19230-45-6

NORMAN SUSDAT

FDA SRS

A872BMD83C

PubChem

87971

ChemSpider

79366.0

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

3'-IODOACETANILIDE

Structure

Physicochemical Descriptors

Cross References