EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0YCK79954S
EPA CompTox	DTXSID001164304

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0YCK79954S

EPA CompTox

DTXSID001164304


InChI Key	LACNPVKUGFOYFW-UHFFFAOYSA-N
Smiles	Cc1cc(nc(n1)C)NS(=O)(=O)c2ccc(cc2)NC=O
InChI	InChI=1S/C13H14N4O3S/c1-9-7-13(16-10(2)15-9)17-21(19,20)12-5-3-11(4-6-12)14-8-18/h3-8H,1-2H3,(H,14,18)(H,15,16,17)

InChI Key

LACNPVKUGFOYFW-UHFFFAOYSA-N

Smiles

Cc1cc(nc(n1)C)NS(=O)(=O)c2ccc(cc2)NC=O

InChI

InChI=1S/C13H14N4O3S/c1-9-7-13(16-10(2)15-9)17-21(19,20)12-5-3-11(4-6-12)14-8-18/h3-8H,1-2H3,(H,14,18)(H,15,16,17)

Property Name	Value
Molecular Formula	C13H14N4O3S1
Molecular Weight	306.08
AlogP	2.11
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	104.54
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H14N4O3S1

Molecular Weight

306.08

AlogP

2.11

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

104.54

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	795-13-1
NORMAN SUSDAT
FDA SRS	0YCK79954S
PubChem	617853
ChemSpider	536959.0

Resources

Reference

CAS NUMBER

795-13-1

NORMAN SUSDAT

FDA SRS

0YCK79954S

PubChem

617853

ChemSpider

536959.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

FORMYLSULFAMETHINE

Structure

Physicochemical Descriptors

Cross References