EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0A7W45JCS9
EPA CompTox	DTXSID6022428

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0A7W45JCS9

EPA CompTox

DTXSID6022428


InChI Key	YSSSPARMOAYJTE-UHFFFAOYSA-N
Smiles	C1COc2ccccc2OCCOCCOc2c(OCCO1)cccc2
InChI	InChI=1S/C20H24O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h1-8H,9-16H2

InChI Key

YSSSPARMOAYJTE-UHFFFAOYSA-N

Smiles

C1COc2ccccc2OCCOCCOc2c(OCCO1)cccc2

InChI

InChI=1S/C20H24O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h1-8H,9-16H2

Property Name	Value
Molecular Formula	C20H24O6
Molecular Weight	360.16
AlogP	2.95
Hydrogen Bond Acceptor	6.0
Polar Surface Area	55.38
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H24O6

Molecular Weight

360.16

AlogP

2.95

Hydrogen Bond Acceptor

6.0

Polar Surface Area

55.38

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	14187-32-7
NORMAN SUSDAT
FDA SRS	0A7W45JCS9
PubChem	26541
ChemSpider	24722.0

Resources

Reference

CAS NUMBER

14187-32-7

NORMAN SUSDAT

FDA SRS

0A7W45JCS9

PubChem

26541

ChemSpider

24722.0

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

DIBENZO-18-CROWN-6

Structure

Physicochemical Descriptors

Cross References