EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UGI04T2ZSI
EPA CompTox	DTXSID70155394

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UGI04T2ZSI

EPA CompTox

DTXSID70155394


InChI Key	BBRUXHDMYDKKTH-UHFFFAOYSA-N
Smiles	CC(=O)OCC(CCI)COC(C)=O
InChI	InChI=1S/C9H15IO4/c1-7(11)13-5-9(3-4-10)6-14-8(2)12/h9H,3-6H2,1-2H3

InChI Key

BBRUXHDMYDKKTH-UHFFFAOYSA-N

Smiles

CC(=O)OCC(CCI)COC(C)=O

InChI

InChI=1S/C9H15IO4/c1-7(11)13-5-9(3-4-10)6-14-8(2)12/h9H,3-6H2,1-2H3

Property Name	Value
Molecular Formula	C9H15I1O4
Molecular Weight	314.0
AlogP	1.55
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	52.6
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H15I1O4

Molecular Weight

314.0

AlogP

1.55

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

52.6

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	127047-77-2
NORMAN SUSDAT
FDA SRS	UGI04T2ZSI
PubChem	153912
ChemSpider	135652.0

Resources

Reference

CAS NUMBER

127047-77-2

NORMAN SUSDAT

FDA SRS

UGI04T2ZSI

PubChem

153912

ChemSpider

135652.0

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

1,3-PROPANEDIOL, 2-(2-IODOETHYL)-, DIACETATE

Structure

Physicochemical Descriptors

Cross References