EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	161W380R06
EPA CompTox	DTXSID8037704

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

161W380R06

EPA CompTox

DTXSID8037704


InChI Key	JTHMVYBOQLDDIY-UHFFFAOYSA-N
Smiles	CCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C
InChI	InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)

InChI Key

JTHMVYBOQLDDIY-UHFFFAOYSA-N

Smiles

CCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C

InChI

InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21)

Property Name	Value
Molecular Formula	C15H18N4O7S1
Molecular Weight	398.09
AlogP	0.31
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	142.08
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C15H18N4O7S1

Molecular Weight

398.09

AlogP

0.31

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

142.08

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	145026-81-9
NORMAN SUSDAT
FDA SRS	161W380R06
PubChem	177355
ChemSpider	154427.0

Resources

Reference

CAS NUMBER

145026-81-9

NORMAN SUSDAT

FDA SRS

161W380R06

PubChem

177355

ChemSpider

154427.0

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

PROPOXYCARBAZONE

Structure

Physicochemical Descriptors

Cross References