EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90176162

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90176162


InChI Key	TYUMAYSMJLPFAN-UHFFFAOYSA-N
Smiles	COc1cc2c(c(O)c1)c(=O)cc(o2)c1cc(c(O)cc1)c1c2oc(cc(=O)c2c(O)cc1O)c1ccc(O)cc1
InChI	InChI=1S/C31H20O10/c1-39-17-9-20(34)29-23(37)12-26(40-27(29)10-17)15-4-7-19(33)18(8-15)28-21(35)11-22(36)30-24(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3

InChI Key

TYUMAYSMJLPFAN-UHFFFAOYSA-N

Smiles

COc1cc2c(c(O)c1)c(=O)cc(o2)c1cc(c(O)cc1)c1c2oc(cc(=O)c2c(O)cc1O)c1ccc(O)cc1

InChI

InChI=1S/C31H20O10/c1-39-17-9-20(34)29-23(37)12-26(40-27(29)10-17)15-4-7-19(33)18(8-15)28-21(35)11-22(36)30-24(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3

Property Name	Value
Molecular Formula	C31H20O10
Molecular Weight	552.11
AlogP	5.44
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	170.8
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C31H20O10

Molecular Weight

552.11

AlogP

5.44

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

170.8

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	21763-71-3
NORMAN SUSDAT
PubChem	5484010
ChemSpider	4588357.0

Resources

Reference

CAS NUMBER

21763-71-3

NORMAN SUSDAT

PubChem

5484010

ChemSpider

4588357.0

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

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Structure

Physicochemical Descriptors

Cross References