EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4D5D3422MW
EPA CompTox	DTXSID201027544

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4D5D3422MW

EPA CompTox

DTXSID201027544


InChI Key	HJJRIJDTIPFROI-NVKITGPLSA-N
Smiles	CC/C=C(/c1csc(n1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O
InChI	InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1

InChI Key

HJJRIJDTIPFROI-NVKITGPLSA-N

Smiles

CC/C=C(/c1csc(n1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O

InChI

InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1

Property Name	Value
Molecular Formula	C17H19N5O6S2
Molecular Weight	453.08
AlogP	1.44
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	183.15
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C17H19N5O6S2

Molecular Weight

453.08

AlogP

1.44

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

183.15

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	135889-00-8
NORMAN SUSDAT
FDA SRS	4D5D3422MW
PubChem	6436055
ChemSpider	4940731.0

Resources

Reference

CAS NUMBER

135889-00-8

NORMAN SUSDAT

FDA SRS

4D5D3422MW

PubChem

6436055

ChemSpider

4940731.0

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

CEFCAPENE

Structure

Physicochemical Descriptors

Cross References