EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BG4D34CO2H
EPA CompTox	DTXSID0024399

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BG4D34CO2H

EPA CompTox

DTXSID0024399


InChI Key	DFMGATPNJMFDCR-UHFFFAOYNA-N
Smiles	CC1OC(C)(O)C(C)OC1(C)O
InChI	InChI=1S/C8H16O4/c1-5-7(3,9)12-6(2)8(4,10)11-5/h5-6,9-10H,1-4H3/t5-,6+,7-,8+

InChI Key

DFMGATPNJMFDCR-UHFFFAOYNA-N

Smiles

CC1OC(C)(O)C(C)OC1(C)O

InChI

InChI=1S/C8H16O4/c1-5-7(3,9)12-6(2)8(4,10)11-5/h5-6,9-10H,1-4H3/t5-,6+,7-,8+

Property Name	Value
Molecular Formula	C8H16O4
Molecular Weight	176.1
AlogP	0.23
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	58.92
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H16O4

Molecular Weight

176.1

AlogP

0.23

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

58.92

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	513-86-0
NORMAN SUSDAT
FDA SRS	BG4D34CO2H
ChemSpider	82066.0

Resources

Reference

CAS NUMBER

513-86-0

NORMAN SUSDAT

FDA SRS

BG4D34CO2H

ChemSpider

82066.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ACETOIN DIMER

Structure

Physicochemical Descriptors

Cross References