EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7XX24C9Y7X
EPA CompTox	DTXSID1033161

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7XX24C9Y7X

EPA CompTox

DTXSID1033161


InChI Key	BXPMAGSOWXBZHS-WEVVVXLNSA-N
Smiles	CC(C)(/C=N/OC(=O)NC)[S+](C)[O-]
InChI	InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+

InChI Key

BXPMAGSOWXBZHS-WEVVVXLNSA-N

Smiles

CC(C)(/C=N/OC(=O)NC)[S+](C)[O-]

InChI

InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+

Property Name	Value
Molecular Formula	C7H14N2O3S1
Molecular Weight	206.07
AlogP	0.69
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	71.25
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H14N2O3S1

Molecular Weight

206.07

AlogP

0.69

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

71.25

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	1646-87-3
NORMAN SUSDAT
FDA SRS	7XX24C9Y7X
PubChem	9568700
ChemSpider	7843407.0

Resources

Reference

CAS NUMBER

1646-87-3

NORMAN SUSDAT

FDA SRS

7XX24C9Y7X

PubChem

9568700

ChemSpider

7843407.0

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

ALDICARB SULFOXIDE

Structure

Physicochemical Descriptors

Cross References