EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S929E7O41Q
EPA CompTox	DTXSID20147486

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S929E7O41Q

EPA CompTox

DTXSID20147486


InChI Key	BQZXUHDXIARLEO-UHFFFAOYSA-N
Smiles	COc1nc(C)nc(n1)N(C)C(=O)NS(=O)(=O)c1ccccc1C(O)=O
InChI	InChI=1S/C14H15N5O6S/c1-8-15-12(17-13(16-8)25-3)19(2)14(22)18-26(23,24)10-7-5-4-6-9(10)11(20)21/h4-7H,1-3H3,(H,18,22)(H,20,21)

InChI Key

BQZXUHDXIARLEO-UHFFFAOYSA-N

Smiles

COc1nc(C)nc(n1)N(C)C(=O)NS(=O)(=O)c1ccccc1C(O)=O

InChI

InChI=1S/C14H15N5O6S/c1-8-15-12(17-13(16-8)25-3)19(2)14(22)18-26(23,24)10-7-5-4-6-9(10)11(20)21/h4-7H,1-3H3,(H,18,22)(H,20,21)

Property Name	Value
Molecular Formula	C14H15N5O6S1
Molecular Weight	381.07
AlogP	0.63
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	155.17
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C14H15N5O6S1

Molecular Weight

381.07

AlogP

0.63

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

155.17

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	106040-48-6
NORMAN SUSDAT
FDA SRS	S929E7O41Q
PubChem	91772
ChemSpider	82869.0

Resources

Reference

CAS NUMBER

106040-48-6

NORMAN SUSDAT

FDA SRS

S929E7O41Q

PubChem

91772

ChemSpider

82869.0

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...

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

Last update: Monday, 3 November 2025

TRIBENURON

Structure

Physicochemical Descriptors

Cross References