EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RO0AIV9EYN
EPA CompTox	DTXSID4034788

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RO0AIV9EYN

EPA CompTox

DTXSID4034788


InChI Key	UCDPMNSCCRBWIC-UHFFFAOYSA-N
Smiles	COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2c(cccc2)C(=O)N(C)C)n1
InChI	InChI=1S/C16H20N6O6S/c1-22(2)14(23)10-7-5-6-8-11(10)20-29(25,26)21-16(24)19-15-17-12(27-3)9-13(18-15)28-4/h5-9,20H,1-4H3,(H2,17,18,19,21,24)

InChI Key

UCDPMNSCCRBWIC-UHFFFAOYSA-N

Smiles

COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2c(cccc2)C(=O)N(C)C)n1

InChI

InChI=1S/C16H20N6O6S/c1-22(2)14(23)10-7-5-6-8-11(10)20-29(25,26)21-16(24)19-15-17-12(27-3)9-13(18-15)28-4/h5-9,20H,1-4H3,(H2,17,18,19,21,24)

Property Name	Value
Molecular Formula	C16H20N6O6S1
Molecular Weight	424.12
AlogP	0.69
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	155.34
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C16H20N6O6S1

Molecular Weight

424.12

AlogP

0.69

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

155.34

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	213464-77-8
NORMAN SUSDAT
FDA SRS	RO0AIV9EYN
PubChem	11091168
ChemSpider	9266313.0

Resources

Reference

CAS NUMBER

213464-77-8

NORMAN SUSDAT

FDA SRS

RO0AIV9EYN

PubChem

11091168

ChemSpider

9266313.0

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, 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

Physicochemical Descriptors

Cross References