EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TAY5ZBM0MO

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TAY5ZBM0MO


InChI Key	IVOLPXGGYPYZOM-UHFFFAOYSA-N
Smiles	Cc1sc(N[S](=O)(=O)c2ccc(NC(=O)c3ccccc3C(O)=O)cc2)nn1
InChI	InChI=1S/C17H14N4O5S2/c1-10-19-20-17(27-10)21-28(25,26)12-8-6-11(7-9-12)18-15(22)13-4-2-3-5-14(13)16(23)24/h2-9H,1H3,(H,18,22)(H,20,21)(H,23,24)

InChI Key

IVOLPXGGYPYZOM-UHFFFAOYSA-N

Smiles

Cc1sc(N[S](=O)(=O)c2ccc(NC(=O)c3ccccc3C(O)=O)cc2)nn1

InChI

InChI=1S/C17H14N4O5S2/c1-10-19-20-17(27-10)21-28(25,26)12-8-6-11(7-9-12)18-15(22)13-4-2-3-5-14(13)16(23)24/h2-9H,1H3,(H,18,22)(H,20,21)(H,23,24)

Property Name	Value
Molecular Formula	C17H14N4O5S2
Molecular Weight	418.04
AlogP	2.6
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	138.35
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C17H14N4O5S2

Molecular Weight

418.04

AlogP

2.6

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

138.35

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	485-24-5
NORMAN SUSDAT
FDA SRS	TAY5ZBM0MO

Resources

Reference

CAS NUMBER

485-24-5

NORMAN SUSDAT

FDA SRS

TAY5ZBM0MO

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

PHTHALYLSULFAMETHIZOLE

Structure

Physicochemical Descriptors

Cross References