EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	IIASHFJAQFNMCA-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)Nc1ccc(C)c(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(O)(=O)=O)c1
InChI	InChI=1S/C28H23N3O7S2/c1-15-7-11-18(12-8-15)39(34,35)31-17-10-9-16(2)21(13-17)30-22-14-23(40(36,37)38)26(29)25-24(22)27(32)19-5-3-4-6-20(19)28(25)33/h3-14,30-31H,29H2,1-2H3,(H,36,37,38)

InChI Key

IIASHFJAQFNMCA-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)Nc1ccc(C)c(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(O)(=O)=O)c1

InChI

InChI=1S/C28H23N3O7S2/c1-15-7-11-18(12-8-15)39(34,35)31-17-10-9-16(2)21(13-17)30-22-14-23(40(36,37)38)26(29)25-24(22)27(32)19-5-3-4-6-20(19)28(25)33/h3-14,30-31H,29H2,1-2H3,(H,36,37,38)

Property Name	Value
Molecular Formula	C28H23N3O7S2
Molecular Weight	577.1
AlogP	4.45
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	172.73
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C28H23N3O7S2

Molecular Weight

577.1

AlogP

4.45

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

172.73

Heavy Atoms

40.0

Resources	Reference
NORMAN SUSDAT
PubChem	44144786

Resources

Reference

NORMAN SUSDAT

PubChem

44144786

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

1-AMINO-4-[2-METHYL-5-(4-METHYLPHENYLSULFONYLAMINO)PHENYLAMINO]ANTHRAQUINONE-2-SULFONIC ACID

Structure

Physicochemical Descriptors

Cross References