EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5847L0XU44
EPA CompTox	DTXSID00862549

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5847L0XU44

EPA CompTox

DTXSID00862549


InChI Key	MPAGVACEWQNVQO-UHFFFAOYSA-N
Smiles	CC(CCOC(C)=O)OC(C)=O
InChI	InChI=1S/C8H14O4/c1-6(12-8(3)10)4-5-11-7(2)9/h6H,4-5H2,1-3H3

InChI Key

MPAGVACEWQNVQO-UHFFFAOYSA-N

Smiles

CC(CCOC(C)=O)OC(C)=O

InChI

InChI=1S/C8H14O4/c1-6(12-8(3)10)4-5-11-7(2)9/h6H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C8H14O4
Molecular Weight	174.09
AlogP	0.89
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	52.6
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H14O4

Molecular Weight

174.09

AlogP

0.89

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

52.6

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1117-31-3
NORMAN SUSDAT
FDA SRS	5847L0XU44
PubChem	79140
ChemSpider	71471.0

Resources

Reference

CAS NUMBER

1117-31-3

NORMAN SUSDAT

FDA SRS

5847L0XU44

PubChem

79140

ChemSpider

71471.0

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

1,3-BUTANEDIOL DIACETATE

Structure

Physicochemical Descriptors

Cross References