EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	942B99D5UK
EPA CompTox	DTXSID801023645

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

942B99D5UK

EPA CompTox

DTXSID801023645


InChI Key	XHKFBADIZIDYBU-UCMJJCQDSA-N
Smiles	[Cl-].CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O.[H+]
InChI	InChI=1S/C20H31N3O6S/c1-5-27-19(26)29-13(2)28-18(25)15-20(3,4)30-17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3/t13?,14-,15+,17-/m1/s1

InChI Key

XHKFBADIZIDYBU-UCMJJCQDSA-N

Smiles

[Cl-].CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O.[H+]

InChI

InChI=1S/C20H31N3O6S/c1-5-27-19(26)29-13(2)28-18(25)15-20(3,4)30-17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3/t13?,14-,15+,17-/m1/s1

Property Name	Value
Molecular Formula	C20H31N3O6S1
Molecular Weight	441.19
AlogP	2.38
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	6.0
Polar Surface Area	97.74
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C20H31N3O6S1

Molecular Weight

441.19

AlogP

2.38

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

6.0

Polar Surface Area

97.74

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	50846-45-2
NORMAN SUSDAT
FDA SRS	942B99D5UK

Resources

Reference

CAS NUMBER

50846-45-2

NORMAN SUSDAT

FDA SRS

942B99D5UK

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

BACMECILLINAM

Structure

Physicochemical Descriptors

Cross References