EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S4BR27QQ5S
EPA CompTox	DTXSID6058051

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S4BR27QQ5S

EPA CompTox

DTXSID6058051


InChI Key	DBXFMOWZRXXBRN-UHFFFAOYSA-N
Smiles	COC(=O)CC(NC(=O)C(NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1
InChI	InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)

InChI Key

DBXFMOWZRXXBRN-UHFFFAOYSA-N

Smiles

COC(=O)CC(NC(=O)C(NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1

InChI

InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)

Property Name	Value
Molecular Formula	C19H27Cl1N2O5
Molecular Weight	398.16
AlogP	4.26
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	100.71
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H27Cl1N2O5

Molecular Weight

398.16

AlogP

4.26

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

100.71

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	283159-90-0
NORMAN SUSDAT
FDA SRS	S4BR27QQ5S
PubChem	15982923
ChemSpider	13114307.0

Resources

Reference

CAS NUMBER

283159-90-0

NORMAN SUSDAT

FDA SRS

S4BR27QQ5S

PubChem

15982923

ChemSpider

13114307.0

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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