EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YUE443B0NF
EPA CompTox	DTXSID90938247

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YUE443B0NF

EPA CompTox

DTXSID90938247


InChI Key	QLXPHEULWVKIDR-FVRDMJKUSA-N
Smiles	CCOC(=O)COC1CCN(CC1)C(=O)[C@H](C)NC(=O)c2ccc(cc2)C(N)=NO
InChI	InChI=1S/C20H28N4O6/c1-3-29-17(25)12-30-16-8-10-24(11-9-16)20(27)13(2)22-19(26)15-6-4-14(5-7-15)18(21)23-28/h4-7,13,16,18H,3,8-12,21H2,1-2H3,(H,22,26)/t13-,18?/m0/s1

InChI Key

QLXPHEULWVKIDR-FVRDMJKUSA-N

Smiles

CCOC(=O)COC1CCN(CC1)C(=O)[C@H](C)NC(=O)c2ccc(cc2)C(N)=NO

InChI

InChI=1S/C20H28N4O6/c1-3-29-17(25)12-30-16-8-10-24(11-9-16)20(27)13(2)22-19(26)15-6-4-14(5-7-15)18(21)23-28/h4-7,13,16,18H,3,8-12,21H2,1-2H3,(H,22,26)/t13-,18?/m0/s1

Property Name	Value
Molecular Formula	C20H28N4O6
Molecular Weight	420.2
AlogP	1.1
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	140.39
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C20H28N4O6

Molecular Weight

420.2

AlogP

1.1

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

140.39

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	170094-62-9
NORMAN SUSDAT
FDA SRS	YUE443B0NF

Resources

Reference

CAS NUMBER

170094-62-9

NORMAN SUSDAT

FDA SRS

YUE443B0NF

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, 23^rd March 2026

SIBRAFIBAN

Structure

Physicochemical Descriptors

Cross References