EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	73WRA8Z8M8
EPA CompTox	DTXSID00209056

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

73WRA8Z8M8

EPA CompTox

DTXSID00209056


InChI Key	FPLMIPQZHHQWHN-UHFFFAOYSA-N
Smiles	COc1c(O)cc(cc1)c1c(O)c(=O)c2c(o1)cc(O)cc2O
InChI	InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

InChI Key

FPLMIPQZHHQWHN-UHFFFAOYSA-N

Smiles

COc1c(O)cc(cc1)c1c(O)c(=O)c2c(o1)cc(O)cc2O

InChI

InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

Property Name	Value
Molecular Formula	C16H12O7
Molecular Weight	316.06
AlogP	2.29
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	120.36
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H12O7

Molecular Weight

316.06

AlogP

2.29

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

120.36

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	603-61-2
NORMAN SUSDAT
FDA SRS	73WRA8Z8M8
PubChem	5281699
ChemSpider	423348.0

Resources

Reference

CAS NUMBER

603-61-2

NORMAN SUSDAT

FDA SRS

73WRA8Z8M8

PubChem

5281699

ChemSpider

423348.0

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

TAMARIXETIN

Structure

Physicochemical Descriptors

Cross References