EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WBQ73O8W32
EPA CompTox	DTXSID80862507

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WBQ73O8W32

EPA CompTox

DTXSID80862507


InChI Key	ZDGJAHTZVHVLOT-YUMQZZPRSA-N
Smiles	O=C(O)C(N)CCCCNC(C(=O)O)CCC(=O)O
InChI	InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1

InChI Key

ZDGJAHTZVHVLOT-YUMQZZPRSA-N

Smiles

O=C(O)C(N)CCCCNC(C(=O)O)CCC(=O)O

InChI

InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1

Property Name	Value
Molecular Formula	C11H20N2O6
Molecular Weight	276.13
AlogP	-0.52
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	11.0
Polar Surface Area	149.95
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C11H20N2O6

Molecular Weight

276.13

AlogP

-0.52

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

11.0

Polar Surface Area

149.95

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	997-68-2
NORMAN SUSDAT
FDA SRS	WBQ73O8W32
PubChem	160556
ChemSpider	1056.0

Resources

Reference

CAS NUMBER

997-68-2

NORMAN SUSDAT

FDA SRS

WBQ73O8W32

PubChem

160556

ChemSpider

1056.0

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

L-SACCHAROPINE

Structure

Physicochemical Descriptors

Cross References