EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	776E09GMHQ
EPA CompTox	DTXSID501024387

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

776E09GMHQ

EPA CompTox

DTXSID501024387


InChI Key	JXHWKLWIYBATLL-GMIKGCRTSA-N
Smiles	Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CS/C=CC#N)SC2)C(=O)O
InChI	InChI=1S/C15H15N7O4S3/c1-21-15(18-19-20-21)29-6-8-5-28-13-10(12(24)22(13)11(8)14(25)26)17-9(23)7-27-4-2-3-16/h2,4,10,13H,5-7H2,1H3,(H,17,23)(H,25,26)/b4-2-/t10-,13-/m1/s1

InChI Key

JXHWKLWIYBATLL-GMIKGCRTSA-N

Smiles

Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CS/C=CC#N)SC2)C(=O)O

InChI

InChI=1S/C15H15N7O4S3/c1-21-15(18-19-20-21)29-6-8-5-28-13-10(12(24)22(13)11(8)14(25)26)17-9(23)7-27-4-2-3-16/h2,4,10,13H,5-7H2,1H3,(H,17,23)(H,25,26)/b4-2-/t10-,13-/m1/s1

Property Name	Value
Molecular Formula	C15H15N7O4S3
Molecular Weight	453.03
AlogP	0.65
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	157.59
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C15H15N7O4S3

Molecular Weight

453.03

AlogP

0.65

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

157.59

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	66474-36-0
NORMAN SUSDAT
FDA SRS	776E09GMHQ
PubChem	6443795
ChemSpider	4947757.0

Resources

Reference

CAS NUMBER

66474-36-0

NORMAN SUSDAT

FDA SRS

776E09GMHQ

PubChem

6443795

ChemSpider

4947757.0

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

CEFIVITRIL

Structure

Physicochemical Descriptors

Cross References