EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J39B52TV34
EPA CompTox	DTXSID4057768

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J39B52TV34

EPA CompTox

DTXSID4057768


InChI Key	VXTGHWHFYNYFFV-UHFFFAOYSA-N
Smiles	CCCS(=O)c1ccc2c(c1)nc([nH]2)NC(=O)OC
InChI	InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

InChI Key

VXTGHWHFYNYFFV-UHFFFAOYSA-N

Smiles

CCCS(=O)c1ccc2c(c1)nc([nH]2)NC(=O)OC

InChI

InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

Property Name	Value
Molecular Formula	C12H15N3O3S1
Molecular Weight	281.08
AlogP	2.27
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	87.57
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H15N3O3S1

Molecular Weight

281.08

AlogP

2.27

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

87.57

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	54029-12-8
NORMAN SUSDAT
FDA SRS	J39B52TV34
PubChem	83969
ChemSpider	75767.0

Resources

Reference

CAS NUMBER

54029-12-8

NORMAN SUSDAT

FDA SRS

J39B52TV34

PubChem

83969

ChemSpider

75767.0

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 OXIDE

Structure

Physicochemical Descriptors

Cross References