EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	B7Z8Z1D27B
EPA CompTox	DTXSID9034864

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

B7Z8Z1D27B

EPA CompTox

DTXSID9034864


InChI Key	JRQGDDUXDKCWRF-UHFFFAOYSA-M
Smiles	[Na+].CCCOC1=NN(C(=O)[N-]S(=O)(=O)C2=C(C=CC=C2)C(=O)OC)C(=O)N1C
InChI	InChI=1S/C15H18N4O7S.Na/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);/q;+1/p-1

InChI Key

JRQGDDUXDKCWRF-UHFFFAOYSA-M

Smiles

[Na+].CCCOC1=NN(C(=O)[N-]S(=O)(=O)C2=C(C=CC=C2)C(=O)OC)C(=O)N1C

InChI

InChI=1S/C15H18N4O7S.Na/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);/q;+1/p-1

Property Name	Value
Molecular Formula	C15H17N4NaO7S
Molecular Weight	420.07
AlogP	-3.89
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	6.0
Polar Surface Area	144.91
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C15H17N4NaO7S

Molecular Weight

420.07

AlogP

-3.89

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

6.0

Polar Surface Area

144.91

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	181274-15-7
NORMAN SUSDAT
FDA SRS	B7Z8Z1D27B

Resources

Reference

CAS NUMBER

181274-15-7

NORMAN SUSDAT

FDA SRS

B7Z8Z1D27B

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-SODIUM

Structure

Physicochemical Descriptors

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