EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70240072

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70240072


InChI Key	JWOYEQRGXLRBSO-QNAHVNPOSA-N
Smiles	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)N[C@@H](CC(O)=O)C(O)=O
InChI	InChI=1S/C10H17NO10/c12-2-4(13)6(16)7(17)8(18)9(19)11-3(10(20)21)1-5(14)15/h3-4,6-8,12-13,16-18H,1-2H2,(H,11,19)(H,14,15)(H,20,21)/t3-,4+,6+,7-,8+/m0/s1

InChI Key

JWOYEQRGXLRBSO-QNAHVNPOSA-N

Smiles

OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)N[C@@H](CC(O)=O)C(O)=O

InChI

InChI=1S/C10H17NO10/c12-2-4(13)6(16)7(17)8(18)9(19)11-3(10(20)21)1-5(14)15/h3-4,6-8,12-13,16-18H,1-2H2,(H,11,19)(H,14,15)(H,20,21)/t3-,4+,6+,7-,8+/m0/s1

Property Name	Value
Molecular Formula	C10H17N1O10
Molecular Weight	311.09
AlogP	-3.69
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	9.0
Polar Surface Area	208.34
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C10H17N1O10

Molecular Weight

311.09

AlogP

-3.69

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

9.0

Polar Surface Area

208.34

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	93980-75-7
NORMAN SUSDAT
PubChem	44149922
ChemSpider	31149905.0

Resources

Reference

CAS NUMBER

93980-75-7

NORMAN SUSDAT

PubChem

44149922

ChemSpider

31149905.0

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

N-D-GLUCONOYL-L-ASPARTIC ACID

Structure

Physicochemical Descriptors

Cross References