EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60232608

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60232608


InChI Key	HTORKFYAKCXIKR-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCC(=O)OCCI
InChI	InChI=1S/C16H31IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)19-15-14-17/h2-15H2,1H3

InChI Key

HTORKFYAKCXIKR-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCC(=O)OCCI

InChI

InChI=1S/C16H31IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)19-15-14-17/h2-15H2,1H3

Property Name	Value
Molecular Formula	C16H31I1O2
Molecular Weight	382.14
AlogP	5.67
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	26.3
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H31I1O2

Molecular Weight

382.14

AlogP

5.67

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

26.3

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	83763-20-6
NORMAN SUSDAT
PubChem	540779
ChemSpider	470920.0

Resources

Reference

CAS NUMBER

83763-20-6

NORMAN SUSDAT

PubChem

540779

ChemSpider

470920.0

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...

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Last update: Monday, 3 November 2025

2-IODOETHYL MYRISTATE

Structure

Physicochemical Descriptors

Cross References