EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	74CQ4Q3N63
EPA CompTox	DTXSID7048821

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

74CQ4Q3N63

EPA CompTox

DTXSID7048821


InChI Key	XSPUSVIQHBDITA-KXDGEKGBSA-N
Smiles	Cc1nnn(n1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/OC)/c4csc(n4)N)SC2)C(=O)O
InChI	InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9+/t10-,14-/m1/s1

InChI Key

XSPUSVIQHBDITA-KXDGEKGBSA-N

Smiles

Cc1nnn(n1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/OC)/c4csc(n4)N)SC2)C(=O)O

InChI

InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9+/t10-,14-/m1/s1

Property Name	Value
Molecular Formula	C16H17N9O5S2
Molecular Weight	479.08
AlogP	-0.52
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	195.03
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C16H17N9O5S2

Molecular Weight

479.08

AlogP

-0.52

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

195.03

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	82547-58-8
NORMAN SUSDAT
FDA SRS	74CQ4Q3N63
PubChem	5464257
ChemSpider	4576594.0

Resources

Reference

CAS NUMBER

82547-58-8

NORMAN SUSDAT

FDA SRS

74CQ4Q3N63

PubChem

5464257

ChemSpider

4576594.0

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

CEFTERAM

Structure

Physicochemical Descriptors

Cross References