EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C51715874E
EPA CompTox	DTXSID0041698

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C51715874E

EPA CompTox

DTXSID0041698


InChI Key	CTJBHIROCMPUKL-WEVVVXLNSA-N
Smiles	CNC(=O)ON=C(/C)C(C)S(C)(=O)=O
InChI	InChI=1S/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5+

InChI Key

CTJBHIROCMPUKL-WEVVVXLNSA-N

Smiles

CNC(=O)ON=C(/C)C(C)S(C)(=O)=O

InChI

InChI=1S/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5+

Property Name	Value
Molecular Formula	C7H14N2O4S1
Molecular Weight	222.07
AlogP	0.36
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	88.32
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H14N2O4S1

Molecular Weight

222.07

AlogP

0.36

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

88.32

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	34681-23-7
NORMAN SUSDAT
FDA SRS	C51715874E
PubChem	9571009
ChemSpider	7845475.0

Resources

Reference

CAS NUMBER

34681-23-7

NORMAN SUSDAT

FDA SRS

C51715874E

PubChem

9571009

ChemSpider

7845475.0

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

BUTOXYCARBOXIM

Structure

Physicochemical Descriptors

Cross References