EcoDrugPlus


Synonyms	Iodocarb
Status
Molecule Category	Free-form
UNII	603P14DHEB
EPA CompTox	DTXSID0028038

Synonyms

Iodocarb

Status

Molecule Category

Free-form

UNII

603P14DHEB

EPA CompTox

DTXSID0028038


InChI Key	WYVVKGNFXHOCQV-UHFFFAOYSA-N
Smiles	CCCCNC(=O)OCC#CI
InChI	InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)

InChI Key

WYVVKGNFXHOCQV-UHFFFAOYSA-N

Smiles

CCCCNC(=O)OCC#CI

InChI

InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H12INO2
Molecular Weight	281.09
AlogP	1.91
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	38.33
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H12INO2

Molecular Weight

281.09

AlogP

1.91

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

38.33

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

12.0

Resources	Reference
ChEBI	83279
ChEMBL	CHEMBL1893913
DrugBank	DB15666
FDA SRS	603P14DHEB
SureChEMBL	SCHEMBL114369
ZINC	ZINC000001850357

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

SureChEMBL

ZINC

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

IODOCARB

Structure

Physicochemical Descriptors

Cross References