EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	98SRO07Q7S

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

98SRO07Q7S


InChI Key	UUGHEQVMJNLLRM-ZJTAUWHLSA-N
Smiles	[O-][N+](=O)c1oc(/C=C/C=N/NC(=O)c2csc(NCC=C)n2)cc1
InChI	InChI=1S/C14H13N5O4S/c1-2-7-15-14-17-11(9-24-14)13(20)18-16-8-3-4-10-5-6-12(23-10)19(21)22/h2-6,9H,1,7-8H2,(H,15,17)/b4-3?,18-16+

InChI Key

UUGHEQVMJNLLRM-ZJTAUWHLSA-N

Smiles

[O-][N+](=O)c1oc(/C=C/C=N/NC(=O)c2csc(NCC=C)n2)cc1

InChI

InChI=1S/C14H13N5O4S/c1-2-7-15-14-17-11(9-24-14)13(20)18-16-8-3-4-10-5-6-12(23-10)19(21)22/h2-6,9H,1,7-8H2,(H,15,17)/b4-3?,18-16+

Property Name	Value
Molecular Formula	C14H13N5O4S1
Molecular Weight	347.07
AlogP	2.97
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	126.22
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C14H13N5O4S1

Molecular Weight

347.07

AlogP

2.97

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

126.22

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	54657-96-4
NORMAN SUSDAT
FDA SRS	98SRO07Q7S

Resources

Reference

CAS NUMBER

54657-96-4

NORMAN SUSDAT

FDA SRS

98SRO07Q7S

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

NIFURALIDE

Structure

Physicochemical Descriptors

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