EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3QTE5379ZN
EPA CompTox	DTXSID50234555

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3QTE5379ZN

EPA CompTox

DTXSID50234555


InChI Key	NISVSXJMPPNUMP-UHFFFAOYSA-N
Smiles	CCCCOc1cc2c(cc1)C1(OC(=O)c3ccccc13)c1c(O2)cc(OCCCC)cc1
InChI	InChI=1S/C28H28O5/c1-3-5-15-30-19-11-13-23-25(17-19)32-26-18-20(31-16-6-4-2)12-14-24(26)28(23)22-10-8-7-9-21(22)27(29)33-28/h7-14,17-18H,3-6,15-16H2,1-2H3

InChI Key

NISVSXJMPPNUMP-UHFFFAOYSA-N

Smiles

CCCCOc1cc2c(cc1)C1(OC(=O)c3ccccc13)c1c(O2)cc(OCCCC)cc1

InChI

InChI=1S/C28H28O5/c1-3-5-15-30-19-11-13-23-25(17-19)32-26-18-20(31-16-6-4-2)12-14-24(26)28(23)22-10-8-7-9-21(22)27(29)33-28/h7-14,17-18H,3-6,15-16H2,1-2H3

Property Name	Value
Molecular Formula	C28H28O5
Molecular Weight	444.19
AlogP	6.61
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	53.99
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C28H28O5

Molecular Weight

444.19

AlogP

6.61

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

53.99

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	85391-01-1
NORMAN SUSDAT
FDA SRS	3QTE5379ZN
PubChem	14323645
ChemSpider	21164857.0

Resources

Reference

CAS NUMBER

85391-01-1

NORMAN SUSDAT

FDA SRS

3QTE5379ZN

PubChem

14323645

ChemSpider

21164857.0

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

3',6'-DIBUTOXYSPIRO(ISOBENZOFURAN-1(3H),9'-(9H)XANTHENE)-3-ONE

Structure

Physicochemical Descriptors

Cross References