EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	78963CJ0OG
EPA CompTox	DTXSID80147023

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

78963CJ0OG

EPA CompTox

DTXSID80147023


InChI Key	JUVHVMCKLDZLGN-TVNFHGJBSA-O
Smiles	CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C([O-])=O)C[N+]34CCC(CC3)(CC4)C(N)=O)/c5nsc(N)n5;CON=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]34CCC(CC3)(CC4)C(N)=O)=C(N2C1=O)C([O-])=O)C1=NSC(N)=N1
InChI	InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/p+1/b26-11-/t12-,17-,21?,29?/m1/s1

InChI Key

JUVHVMCKLDZLGN-TVNFHGJBSA-O

Smiles

CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C([O-])=O)C[N+]34CCC(CC3)(CC4)C(N)=O)/c5nsc(N)n5;CON=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]34CCC(CC3)(CC4)C(N)=O)=C(N2C1=O)C([O-])=O)C1=NSC(N)=N1

InChI

InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/p+1/b26-11-/t12-,17-,21?,29?/m1/s1

Property Name	Value
Molecular Formula	C21H27N8O6S2
Molecular Weight	551.15
AlogP	0.42
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	208.4
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C21H27N8O6S2

Molecular Weight

551.15

AlogP

0.42

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

208.4

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	105239-91-6
NORMAN SUSDAT
FDA SRS	78963CJ0OG

Resources

Reference

CAS NUMBER

105239-91-6

NORMAN SUSDAT

FDA SRS

78963CJ0OG

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

CEFCLIDIN

Structure

Physicochemical Descriptors

Cross References