EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FJ82C6N6AT
EPA CompTox	DTXSID5064386

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FJ82C6N6AT

EPA CompTox

DTXSID5064386


InChI Key	YCNHRWJJRCWZQZ-UHFFFAOYSA-N
Smiles	Oc1c2C(=O)c3c(cccc3)C(=O)c2c(O)c(c1Oc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O
InChI	InChI=1S/C20H12O11S2/c21-15-11-3-1-2-4-12(11)16(22)14-13(15)17(23)19(20(18(14)24)33(28,29)30)31-9-5-7-10(8-6-9)32(25,26)27/h1-8,23-24H,(H,25,26,27)(H,28,29,30)

InChI Key

YCNHRWJJRCWZQZ-UHFFFAOYSA-N

Smiles

Oc1c2C(=O)c3c(cccc3)C(=O)c2c(O)c(c1Oc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C20H12O11S2/c21-15-11-3-1-2-4-12(11)16(22)14-13(15)17(23)19(20(18(14)24)33(28,29)30)31-9-5-7-10(8-6-9)32(25,26)27/h1-8,23-24H,(H,25,26,27)(H,28,29,30)

Property Name	Value
Molecular Formula	C20H12O11S2
Molecular Weight	491.98
AlogP	2.16
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	192.57
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C20H12O11S2

Molecular Weight

491.98

AlogP

2.16

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

192.57

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	6486-92-6
NORMAN SUSDAT
FDA SRS	FJ82C6N6AT
PubChem	80980
ChemSpider	73065.0

Resources

Reference

CAS NUMBER

6486-92-6

NORMAN SUSDAT

FDA SRS

FJ82C6N6AT

PubChem

80980

ChemSpider

73065.0

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...

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Last update: Monday, 3 November 2025

2-ANTHRACENESULFONIC ACID, 9,10-DIHYDRO-1,4-DIHYDROXY-9,10-DIOXO-3-(4-SULFOPHENOXY)-

Structure

Physicochemical Descriptors

Cross References