EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70884516

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70884516


InChI Key	PPEASEWKOGNDKZ-UHFFFAOYSA-N
Smiles	O(C=1C(=CC=CC1CC2OC2)CC3OC3)CC4OC4
InChI	InChI=1/C15H18O4/c1-2-10(4-12-6-16-12)15(19-9-14-8-18-14)11(3-1)5-13-7-17-13/h1-3,12-14H,4-9H2

InChI Key

PPEASEWKOGNDKZ-UHFFFAOYSA-N

Smiles

O(C=1C(=CC=CC1CC2OC2)CC3OC3)CC4OC4

InChI

InChI=1/C15H18O4/c1-2-10(4-12-6-16-12)15(19-9-14-8-18-14)11(3-1)5-13-7-17-13/h1-3,12-14H,4-9H2

Property Name	Value
Molecular Formula	C15H18O4
Molecular Weight	262.12
AlogP	1.35
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	46.82
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H18O4

Molecular Weight

262.12

AlogP

1.35

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

46.82

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	13561-08-5
NORMAN SUSDAT
PubChem	26113

Resources

Reference

CAS NUMBER

13561-08-5

NORMAN SUSDAT

PubChem

26113

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

2,2'-[[2-(OXIRANYLMETHOXY)-1,3-PHENYLENE]BIS(METHYLENE)]BISOXIRANE

Structure

Physicochemical Descriptors

Cross References