EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1UIC88380G
EPA CompTox	DTXSID00226167

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1UIC88380G

EPA CompTox

DTXSID00226167


InChI Key	CLSJYOLYMZNKJB-UHFFFAOYSA-N
Smiles	CCCS(=O)(=O)c1ccc2nc(N=C(O)OC)[nH]c2c1
InChI	InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

InChI Key

CLSJYOLYMZNKJB-UHFFFAOYSA-N

Smiles

CCCS(=O)(=O)c1ccc2nc(N=C(O)OC)[nH]c2c1

InChI

InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

Property Name	Value
Molecular Formula	C12H15N3O4S1
Molecular Weight	297.08
AlogP	1.94
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	104.64
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H15N3O4S1

Molecular Weight

297.08

AlogP

1.94

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

104.64

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	75184-71-3
NORMAN SUSDAT
FDA SRS	1UIC88380G
PubChem	53174
ChemSpider	48031.0

Resources

Reference

CAS NUMBER

75184-71-3

NORMAN SUSDAT

FDA SRS

1UIC88380G

PubChem

53174

ChemSpider

48031.0

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

ALBENDAZOLE SULFONE

Structure

Physicochemical Descriptors

Cross References