EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H70LC3H0RW

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H70LC3H0RW


InChI Key	QTONANGUNATZOU-UHFFFAOYSA-N
Smiles	COC1=C2N(C)C3N4C(=O)C5(C)SSC4(C(O)C3(O)C2=CC(Cl)=C1OC)C(=O)N5C
InChI	InChI=1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3

InChI Key

QTONANGUNATZOU-UHFFFAOYSA-N

Smiles

COC1=C2N(C)C3N4C(=O)C5(C)SSC4(C(O)C3(O)C2=CC(Cl)=C1OC)C(=O)N5C

InChI

InChI=1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3

Property Name	Value
Molecular Formula	C18H20Cl1N3O6S2
Molecular Weight	473.05
AlogP	0.8
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	102.78
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C18H20Cl1N3O6S2

Molecular Weight

473.05

AlogP

0.8

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

102.78

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	1456-55-9
NORMAN SUSDAT
FDA SRS	H70LC3H0RW

Resources

Reference

CAS NUMBER

1456-55-9

NORMAN SUSDAT

FDA SRS

H70LC3H0RW

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

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