EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30223422

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30223422


InChI Key	XDPWPTVQRHDJAK-UHFFFAOYSA-N
Smiles	COc1c(cc(Nc2c3C(=O)c4ccccc4C(=O)c3c(N)cc2)cc1)S(=O)(=O)CCOS(=O)(=O)O
InChI	InChI=1S/C23H20N2O9S2/c1-33-18-9-6-13(12-19(18)35(28,29)11-10-34-36(30,31)32)25-17-8-7-16(24)20-21(17)23(27)15-5-3-2-4-14(15)22(20)26/h2-9,12,25H,10-11,24H2,1H3,(H,30,31,32)

InChI Key

XDPWPTVQRHDJAK-UHFFFAOYSA-N

Smiles

COc1c(cc(Nc2c3C(=O)c4ccccc4C(=O)c3c(N)cc2)cc1)S(=O)(=O)CCOS(=O)(=O)O

InChI

InChI=1S/C23H20N2O9S2/c1-33-18-9-6-13(12-19(18)35(28,29)11-10-34-36(30,31)32)25-17-8-7-16(24)20-21(17)23(27)15-5-3-2-4-14(15)22(20)26/h2-9,12,25H,10-11,24H2,1H3,(H,30,31,32)

Property Name	Value
Molecular Formula	C23H20N2O9S2
Molecular Weight	532.06
AlogP	2.39
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	179.16
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C23H20N2O9S2

Molecular Weight

532.06

AlogP

2.39

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

179.16

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	73167-24-5
NORMAN SUSDAT
PubChem	92031813
ChemSpider	17333512.0

Resources

Reference

CAS NUMBER

73167-24-5

NORMAN SUSDAT

PubChem

92031813

ChemSpider

17333512.0

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-((5-((1-AMINO-9,10-DIOXO-4-ANTHRYL)AMINO)-2-METHOXYPHENYL)SULPHONYL)ETHYL HYDROGEN SULPHATE

Structure

Physicochemical Descriptors

Cross References