EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JG9339YH79
EPA CompTox	DTXSID601211088

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JG9339YH79

EPA CompTox

DTXSID601211088


InChI Key	BWXBPYQYGSWEDA-UHFFFAOYSA-N
Smiles	O(CC=CCOCC1OC1)CC2OC2
InChI	InChI=1/C10H16O4/c1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10/h1-2,9-10H,3-8H2

InChI Key

BWXBPYQYGSWEDA-UHFFFAOYSA-N

Smiles

O(CC=CCOCC1OC1)CC2OC2

InChI

InChI=1/C10H16O4/c1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10/h1-2,9-10H,3-8H2

Property Name	Value
Molecular Formula	C10H16O4
Molecular Weight	200.1
AlogP	0.37
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	43.52
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H16O4

Molecular Weight

200.1

AlogP

0.37

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

43.52

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1851325-00-2
NORMAN SUSDAT
FDA SRS	JG9339YH79
PubChem	114515

Resources

Reference

CAS NUMBER

1851325-00-2

NORMAN SUSDAT

FDA SRS

JG9339YH79

PubChem

114515

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

1,4-BIS(2,3-EPOXYPROPOXY)BUT-2-ENE

Structure

Physicochemical Descriptors

Cross References