EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2068006

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2068006


InChI Key	GRIKUIPJBHJPPN-UHFFFAOYSA-N
Smiles	COc1ccc2c(Oc3cc(OC)ccc3C32OC(=O)c2ccccc32)c1
InChI	InChI=1S/C22H16O5/c1-24-13-7-9-17-19(11-13)26-20-12-14(25-2)8-10-18(20)22(17)16-6-4-3-5-15(16)21(23)27-22/h3-12H,1-2H3

InChI Key

GRIKUIPJBHJPPN-UHFFFAOYSA-N

Smiles

COc1ccc2c(Oc3cc(OC)ccc3C32OC(=O)c2ccccc32)c1

InChI

InChI=1S/C22H16O5/c1-24-13-7-9-17-19(11-13)26-20-12-14(25-2)8-10-18(20)22(17)16-6-4-3-5-15(16)21(23)27-22/h3-12H,1-2H3

Property Name	Value
Molecular Formula	C22H16O5
Molecular Weight	360.1
AlogP	4.27
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	53.99
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H16O5

Molecular Weight

360.1

AlogP

4.27

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

53.99

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	36886-76-7
NORMAN SUSDAT
PubChem	169832
ChemSpider	148521.0

Resources

Reference

CAS NUMBER

36886-76-7

NORMAN SUSDAT

PubChem

169832

ChemSpider

148521.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-3-ONE, 3',6'-DIMETHOXY-

Structure

Physicochemical Descriptors

Cross References