EcoDrugPlus


Molecule Category	Free-form
UNII	4CI033VJYG
EPA CompTox	DTXSID1034715
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

UNII

EPA CompTox

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	GKKDCARASOJPNG-UHFFFAOYSA-N
Smiles	CC1OC(C)OC(C)OC(C)O1
InChI	InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3

InChI Key

GKKDCARASOJPNG-UHFFFAOYSA-N

Smiles

CC1OC(C)OC(C)OC(C)O1

InChI

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

Property Name	Value
Molecular Formula	C8H16O4
Molecular Weight	176.21
AlogP	0.12
Hydrogen Bond Acceptor	4.0
Polar Surface Area	36.92
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H16O4

Molecular Weight

176.21

AlogP

0.12

Hydrogen Bond Acceptor

4.0

Polar Surface Area

36.92

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	108-62-3
ChEMBL	CHEMBL2251334
FDA SRS	4CI033VJYG
PubChem	61021
SureChEMBL	SCHEMBL135215

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

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, 23^rd March 2026

METALDEHYDE

Structure

Physicochemical Descriptors

Cross References