EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GEV84ZI4K6
EPA CompTox	DTXSID4047672

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GEV84ZI4K6

EPA CompTox

DTXSID4047672


InChI Key	WJKUFUPQAVSRMC-HJWJTTGWSA-N
Smiles	CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
InChI	InChI=1S/C22H32N4O7S/c1-13(24-20(30)15(23)12-14-6-4-3-5-7-14)19(29)25-16(10-11-34-2)21(31)26-17(22(32)33)8-9-18(27)28/h3-7,13,15-17H,8-12,23H2,1-2H3,(H,24,30)(H,25,29)(H,26,31)(H,27,28)(H,32,33)/t13-,15-,16-,17-/m0/s1

InChI Key

WJKUFUPQAVSRMC-HJWJTTGWSA-N

Smiles

CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI

InChI=1S/C22H32N4O7S/c1-13(24-20(30)15(23)12-14-6-4-3-5-7-14)19(29)25-16(10-11-34-2)21(31)26-17(22(32)33)8-9-18(27)28/h3-7,13,15-17H,8-12,23H2,1-2H3,(H,24,30)(H,25,29)(H,26,31)(H,27,28)(H,32,33)/t13-,15-,16-,17-/m0/s1

Property Name	Value
Molecular Formula	C22H32N4O7S1
Molecular Weight	496.2
AlogP	2.25
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	15.0
Polar Surface Area	198.39
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C22H32N4O7S1

Molecular Weight

496.2

AlogP

2.25

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

15.0

Polar Surface Area

198.39

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	272451-65-7
NORMAN SUSDAT
FDA SRS	GEV84ZI4K6
ChemSpider	16680018.0

Resources

Reference

CAS NUMBER

272451-65-7

NORMAN SUSDAT

FDA SRS

GEV84ZI4K6

ChemSpider

16680018.0

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

FAME

Structure

Physicochemical Descriptors

Cross References