EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	81QS09V3YW
EPA CompTox	DTXSID501328012

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

81QS09V3YW

EPA CompTox

DTXSID501328012


InChI Key	KMIPKYQIOVAHOP-YLGJWRNMSA-N
Smiles	CC1=C(SC=N1)/C=CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=NOC)/C4=CSC(=N4)N)SC2)C(=O)O
InChI	InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1

InChI Key

KMIPKYQIOVAHOP-YLGJWRNMSA-N

Smiles

CC1=C(SC=N1)/C=CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=NOC)/C4=CSC(=N4)N)SC2)C(=O)O

InChI

InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1

Property Name	Value
Molecular Formula	C19H18N6O5S3
Molecular Weight	506.05
AlogP	1.96
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	164.32
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C19H18N6O5S3

Molecular Weight

506.05

AlogP

1.96

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

164.32

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	104145-95-1
NORMAN SUSDAT
FDA SRS	81QS09V3YW
PubChem	9870843
ChemSpider	8046534.0

Resources

Reference

CAS NUMBER

104145-95-1

NORMAN SUSDAT

FDA SRS

81QS09V3YW

PubChem

9870843

ChemSpider

8046534.0

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

CEFDITOREN

Structure

Physicochemical Descriptors

Cross References