EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10964407

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10964407


InChI Key	HZRWLEPSEHEGBC-UHFFFAOYSA-N
Smiles	O(C=1C=CC(=CC1)C2=CC=C(OCC3OC3)C=C2OCC4OC4)CC5OC5
InChI	InChI=1/C21H22O6/c1-3-15(22-8-17-10-24-17)4-2-14(1)20-6-5-16(23-9-18-11-25-18)7-21(20)27-13-19-12-26-19/h1-7,17-19H,8-13H2

InChI Key

HZRWLEPSEHEGBC-UHFFFAOYSA-N

Smiles

O(C=1C=CC(=CC1)C2=CC=C(OCC3OC3)C=C2OCC4OC4)CC5OC5

InChI

InChI=1/C21H22O6/c1-3-15(22-8-17-10-24-17)4-2-14(1)20-6-5-16(23-9-18-11-25-18)7-21(20)27-13-19-12-26-19/h1-7,17-19H,8-13H2

Property Name	Value
Molecular Formula	C21H22O6
Molecular Weight	370.14
AlogP	2.69
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	10.0
Polar Surface Area	65.28
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H22O6

Molecular Weight

370.14

AlogP

2.69

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

10.0

Polar Surface Area

65.28

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	49791-98-2
NORMAN SUSDAT
PubChem	3016503

Resources

Reference

CAS NUMBER

49791-98-2

NORMAN SUSDAT

PubChem

3016503

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

2,4,4'-TRIS(2,3-EPOXYPROPOXY)BIPHENYL

Structure

Physicochemical Descriptors

Cross References