EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8071225

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8071225


InChI Key	PPGMTXJUPIBUQX-UHFFFAOYSA-N
Smiles	CC(=O)Nc1ccc(cc1)c1cc(c(NC(=O)c2cc(N)ccc2)cc1)S(=O)(=O)O
InChI	InChI=1S/C21H19N3O5S/c1-13(25)23-18-8-5-14(6-9-18)15-7-10-19(20(12-15)30(27,28)29)24-21(26)16-3-2-4-17(22)11-16/h2-12H,22H2,1H3,(H,23,25)(H,24,26)(H,27,28,29)

InChI Key

PPGMTXJUPIBUQX-UHFFFAOYSA-N

Smiles

CC(=O)Nc1ccc(cc1)c1cc(c(NC(=O)c2cc(N)ccc2)cc1)S(=O)(=O)O

InChI

InChI=1S/C21H19N3O5S/c1-13(25)23-18-8-5-14(6-9-18)15-7-10-19(20(12-15)30(27,28)29)24-21(26)16-3-2-4-17(22)11-16/h2-12H,22H2,1H3,(H,23,25)(H,24,26)(H,27,28,29)

Property Name	Value
Molecular Formula	C21H19N3O5S1
Molecular Weight	425.1
AlogP	4.43
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	145.57
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H19N3O5S1

Molecular Weight

425.1

AlogP

4.43

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

145.57

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	68189-37-7
NORMAN SUSDAT
PubChem	109719
ChemSpider	98597.0

Resources

Reference

CAS NUMBER

68189-37-7

NORMAN SUSDAT

PubChem

109719

ChemSpider

98597.0

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

[1,1'-BIPHENYL]-3-SULFONIC ACID, 4'-(ACETYLAMINO)-4-[(3-AMINOBENZOYL)AMINO]-

Structure

Physicochemical Descriptors

Cross References