EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4R5TV783X3
EPA CompTox	DTXSID00867110

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4R5TV783X3

EPA CompTox

DTXSID00867110


InChI Key	MQLRYUCJDNBWMV-GHXIOONMSA-N
Smiles	CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O
InChI	InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1

InChI Key

MQLRYUCJDNBWMV-GHXIOONMSA-N

Smiles

CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O

InChI

InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1

Property Name	Value
Molecular Formula	C14H15N5O5S2
Molecular Weight	397.05
AlogP	0.5
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	151.43
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C14H15N5O5S2

Molecular Weight

397.05

AlogP

0.5

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

151.43

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	65052-63-3
NORMAN SUSDAT
FDA SRS	4R5TV783X3
PubChem	5487888
ChemSpider	4589562.0

Resources

Reference

CAS NUMBER

65052-63-3

NORMAN SUSDAT

FDA SRS

4R5TV783X3

PubChem

5487888

ChemSpider

4589562.0

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

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Structure

Physicochemical Descriptors

Cross References