EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	603P14DHEB
EPA CompTox	DTXSID0028038

Keyword(s):

Drinking Water Chemicals ; Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

603P14DHEB

EPA CompTox

DTXSID0028038


InChI Key	WYVVKGNFXHOCQV-UHFFFAOYSA-N
Smiles	N(C(OCC#CI)=O)CCCC
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

N(C(OCC#CI)=O)CCCC

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	C8H12I1N1O2
Molecular Weight	280.99
AlogP	2.11
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	41.82
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H12I1N1O2

Molecular Weight

280.99

AlogP

2.11

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

41.82

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	55406-53-6
NORMAN SUSDAT
FDA SRS	603P14DHEB
PubChem	62097
ChemSpider	55933.0

Resources

Reference

CAS NUMBER

55406-53-6

NORMAN SUSDAT

FDA SRS

603P14DHEB

PubChem

62097

ChemSpider

55933.0

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

3-IODO-2-PROPYNYL-N-BUTYLCARBAMATE

Structure

Physicochemical Descriptors

Cross References