EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S229IF31SY
EPA CompTox	DTXSID60234046

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S229IF31SY

EPA CompTox

DTXSID60234046


InChI Key	XRCGPZWJUXJKJF-UHFFFAOYSA-N
Smiles	CCCCCCCCOc1cc(O)c(cc1)C(=O)c1c(O)cccc1
InChI	InChI=1S/C21H26O4/c1-2-3-4-5-6-9-14-25-16-12-13-18(20(23)15-16)21(24)17-10-7-8-11-19(17)22/h7-8,10-13,15,22-23H,2-6,9,14H2,1H3

InChI Key

XRCGPZWJUXJKJF-UHFFFAOYSA-N

Smiles

CCCCCCCCOc1cc(O)c(cc1)C(=O)c1c(O)cccc1

InChI

InChI=1S/C21H26O4/c1-2-3-4-5-6-9-14-25-16-12-13-18(20(23)15-16)21(24)17-10-7-8-11-19(17)22/h7-8,10-13,15,22-23H,2-6,9,14H2,1H3

Property Name	Value
Molecular Formula	C21H26O4
Molecular Weight	342.18
AlogP	5.07
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	66.76
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H26O4

Molecular Weight

342.18

AlogP

5.07

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

66.76

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	85-24-5
NORMAN SUSDAT
FDA SRS	S229IF31SY
PubChem	6801
ChemSpider	6543.0

Resources

Reference

CAS NUMBER

85-24-5

NORMAN SUSDAT

FDA SRS

S229IF31SY

PubChem

6801

ChemSpider

6543.0

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

BENZOPHENONE, 2,2'-DIHYDROXY-4-(OCTYLOXY)-

Structure

Physicochemical Descriptors

Cross References