EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y6645RV9DR
EPA CompTox	DTXSID3064140

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y6645RV9DR

EPA CompTox

DTXSID3064140


InChI Key	RHAXKFFKGZJUOE-UHFFFAOYSA-N
Smiles	CCc1c(C(=O)C)c(O)c2C(=O)c3c(cc(O)c(C(=O)O)c3C(=O)O)C(=O)c2c1O
InChI	InChI=1S/C20H14O10/c1-3-6-9(5(2)21)17(25)14-13(15(6)23)16(24)7-4-8(22)11(19(27)28)12(20(29)30)10(7)18(14)26/h4,22-23,25H,3H2,1-2H3,(H,27,28)(H,29,30)

InChI Key

RHAXKFFKGZJUOE-UHFFFAOYSA-N

Smiles

CCc1c(C(=O)C)c(O)c2C(=O)c3c(cc(O)c(C(=O)O)c3C(=O)O)C(=O)c2c1O

InChI

InChI=1S/C20H14O10/c1-3-6-9(5(2)21)17(25)14-13(15(6)23)16(24)7-4-8(22)11(19(27)28)12(20(29)30)10(7)18(14)26/h4,22-23,25H,3H2,1-2H3,(H,27,28)(H,29,30)

Property Name	Value
Molecular Formula	C20H14O10
Molecular Weight	414.06
AlogP	1.74
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	186.5
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C20H14O10

Molecular Weight

414.06

AlogP

1.74

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

186.5

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	6219-66-5
NORMAN SUSDAT
FDA SRS	Y6645RV9DR
PubChem	5355255
ChemSpider	4511276.0

Resources

Reference

CAS NUMBER

6219-66-5

NORMAN SUSDAT

FDA SRS

Y6645RV9DR

PubChem

5355255

ChemSpider

4511276.0

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

1,2-ANTHRACENEDICARBOXYLIC ACID, 7-ACETYL-6-ETHYL-9,10-DIHYDRO-3,5,8-TRIHYDROXY-9,10-DIOXO-

Structure

Physicochemical Descriptors

Cross References