EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	E830VC49W5

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

E830VC49W5


InChI Key	SAENDHGQYXVIRM-UHFFFAOYSA-M
Smiles	[Na+].CCCCNC(=O)N=[S]([O-])(=O)c1ccc(C)cc1
InChI	InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15,16,17)/p-1

InChI Key

SAENDHGQYXVIRM-UHFFFAOYSA-M

Smiles

[Na+].CCCCNC(=O)N=[S]([O-])(=O)c1ccc(C)cc1

InChI

InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15,16,17)/p-1

Property Name	Value
Molecular Formula	C12H17N2O3S1
Molecular Weight	269.1
AlogP	2.57
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	77.34
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H17N2O3S1

Molecular Weight

269.1

AlogP

2.57

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

77.34

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	473-41-6
NORMAN SUSDAT
FDA SRS	E830VC49W5

Resources

Reference

CAS NUMBER

473-41-6

NORMAN SUSDAT

FDA SRS

E830VC49W5

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...

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Last update: Monday, 3 November 2025

TOLBUTAMIDE SODIUM

Structure

Physicochemical Descriptors

Cross References