EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30399454

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30399454


InChI Key	NXOVCIJEJVLEIQ-KARBZBNUSA-N
Smiles	CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(O)=O
InChI	InChI=1S/C20H36N4O6S/c1-5-11(2)16(19(28)24-9-6-7-14(24)20(29)30)23-17(26)13(8-10-31-4)22-18(27)15(21)12(3)25/h11-16,25H,5-10,21H2,1-4H3,(H,22,27)(H,23,26)(H,29,30)/t11-,12+,13-,14-,15-,16-/m0/s1

InChI Key

NXOVCIJEJVLEIQ-KARBZBNUSA-N

Smiles

CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(O)=O

InChI

InChI=1S/C20H36N4O6S/c1-5-11(2)16(19(28)24-9-6-7-14(24)20(29)30)23-17(26)13(8-10-31-4)22-18(27)15(21)12(3)25/h11-16,25H,5-10,21H2,1-4H3,(H,22,27)(H,23,26)(H,29,30)/t11-,12+,13-,14-,15-,16-/m0/s1

Property Name	Value
Molecular Formula	C20H36N4O6S1
Molecular Weight	460.24
AlogP	1.22
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	12.0
Polar Surface Area	169.04
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C20H36N4O6S1

Molecular Weight

460.24

AlogP

1.22

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

12.0

Polar Surface Area

169.04

Heavy Atoms

31.0

Resources	Reference
NORMAN SUSDAT
ChemSpider	16708698.0

Resources

Reference

NORMAN SUSDAT

ChemSpider

16708698.0

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

TMIP

Structure

Physicochemical Descriptors

Cross References