EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00942638

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00942638


InChI Key	CPHURRLSZSRQFS-UHFFFAOYSA-N
Smiles	OCCCOC1=CC=C(C=C1)C(C2=CC=C(OCCCO)C=C2)(C)C
InChI	InChI=1/C21H28O4/c1-21(2,17-5-9-19(10-6-17)24-15-3-13-22)18-7-11-20(12-8-18)25-16-4-14-23/h5-12,22-23H,3-4,13-16H2,1-2H3

InChI Key

CPHURRLSZSRQFS-UHFFFAOYSA-N

Smiles

OCCCOC1=CC=C(C=C1)C(C2=CC=C(OCCCO)C=C2)(C)C

InChI

InChI=1/C21H28O4/c1-21(2,17-5-9-19(10-6-17)24-15-3-13-22)18-7-11-20(12-8-18)25-16-4-14-23/h5-12,22-23H,3-4,13-16H2,1-2H3

Property Name	Value
Molecular Formula	C21H28O4
Molecular Weight	344.2
AlogP	3.53
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	58.92
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H28O4

Molecular Weight

344.2

AlogP

3.53

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

58.92

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	20464-36-2
NORMAN SUSDAT
PubChem	88553

Resources

Reference

CAS NUMBER

20464-36-2

NORMAN SUSDAT

PubChem

88553

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

3,3'-[ISOPROPYLIDENEBIS(P-PHENYLENEOXY)]DIPROPANOL

Structure

Physicochemical Descriptors

Cross References