EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L7EH1H08V8
EPA CompTox	DTXSID00177004

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L7EH1H08V8

EPA CompTox

DTXSID00177004


InChI Key	QAYHPAMSDMZXJB-UHFFFAOYSA-N
Smiles	CCCc1nc(C)c2n1[nH]c(nc2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCCCC1
InChI	InChI=1S/C22H29N5O4S/c1-4-9-19-23-15(3)20-22(28)24-21(25-27(19)20)17-14-16(10-11-18(17)31-5-2)32(29,30)26-12-7-6-8-13-26/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,25,28)

InChI Key

QAYHPAMSDMZXJB-UHFFFAOYSA-N

Smiles

CCCc1nc(C)c2n1[nH]c(nc2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCCCC1

InChI

InChI=1S/C22H29N5O4S/c1-4-9-19-23-15(3)20-22(28)24-21(25-27(19)20)17-14-16(10-11-18(17)31-5-2)32(29,30)26-12-7-6-8-13-26/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,25,28)

Property Name	Value
Molecular Formula	C22H29N5O4S1
Molecular Weight	459.19
AlogP	2.92
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	109.66
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C22H29N5O4S1

Molecular Weight

459.19

AlogP

2.92

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

109.66

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	224788-34-5
NORMAN SUSDAT
FDA SRS	L7EH1H08V8
PubChem	18712373
ChemSpider	18960738.0

Resources

Reference

CAS NUMBER

224788-34-5

NORMAN SUSDAT

FDA SRS

L7EH1H08V8

PubChem

18712373

ChemSpider

18960738.0

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