EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4066886

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4066886


InChI Key	YOHIVSZDAABZDJ-UHFFFAOYSA-N
Smiles	O(c1ccccc1)c1cc(Oc2cc(Oc3cc(Oc4cc(Oc5cccc(Oc6ccccc6)c5)ccc4)ccc3)ccc2)ccc1
InChI	InChI=1S/C42H30O6/c1-3-12-31(13-4-1)43-33-16-7-18-35(26-33)45-37-20-9-22-39(28-37)47-41-24-11-25-42(30-41)48-40-23-10-21-38(29-40)46-36-19-8-17-34(27-36)44-32-14-5-2-6-15-32/h1-30H

InChI Key

YOHIVSZDAABZDJ-UHFFFAOYSA-N

Smiles

O(c1ccccc1)c1cc(Oc2cc(Oc3cc(Oc4cc(Oc5cccc(Oc6ccccc6)c5)ccc4)ccc3)ccc2)ccc1

InChI

InChI=1S/C42H30O6/c1-3-12-31(13-4-1)43-33-16-7-18-35(26-33)45-37-20-9-22-39(28-37)47-41-24-11-25-42(30-41)48-40-23-10-21-38(29-40)46-36-19-8-17-34(27-36)44-32-14-5-2-6-15-32/h1-30H

Property Name	Value
Molecular Formula	C42H30O6
Molecular Weight	630.2
AlogP	12.44
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	12.0
Polar Surface Area	55.38
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C42H30O6

Molecular Weight

630.2

AlogP

12.44

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

12.0

Polar Surface Area

55.38

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	23374-15-4
NORMAN SUSDAT
PubChem	90077
ChemSpider	81317.0

Resources

Reference

CAS NUMBER

23374-15-4

NORMAN SUSDAT

PubChem

90077

ChemSpider

81317.0

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

BENZENE, 1,3-BIS[3-(3-PHENOXYPHENOXY)PHENOXY]-

Structure

Physicochemical Descriptors

Cross References