EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SH1WY3R615
EPA CompTox	DTXSID9031800

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SH1WY3R615

EPA CompTox

DTXSID9031800


InChI Key	KYRVNWMVYQXFEU-UHFFFAOYSA-N
Smiles	COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1cccs1
InChI	InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)

InChI Key

KYRVNWMVYQXFEU-UHFFFAOYSA-N

Smiles

COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1cccs1

InChI

InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)

Property Name	Value
Molecular Formula	C14H11N3O3S1
Molecular Weight	301.05
AlogP	3.05
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	87.57
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H11N3O3S1

Molecular Weight

301.05

AlogP

3.05

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

87.57

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	31430-18-9
NORMAN SUSDAT
FDA SRS	SH1WY3R615
PubChem	4122
ChemSpider	3979.0

Resources

Reference

CAS NUMBER

31430-18-9

NORMAN SUSDAT

FDA SRS

SH1WY3R615

PubChem

4122

ChemSpider

3979.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NOCODAZOLE

Structure

Physicochemical Descriptors

Cross References