EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60240369

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60240369


InChI Key	GAJMSPIFEDMQCT-CHWFTXMASA-N
Smiles	NC1=CC=CC=C1NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChI	InChI=1S/C12H18N2O6/c13-6-3-1-2-4-7(6)14-12(20)11(19)10(18)9(17)8(16)5-15/h1-4,8-11,15-19H,5,13H2,(H,14,20)/t8-,9-,10+,11-/m1/s1

InChI Key

GAJMSPIFEDMQCT-CHWFTXMASA-N

Smiles

NC1=CC=CC=C1NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

InChI

InChI=1S/C12H18N2O6/c13-6-3-1-2-4-7(6)14-12(20)11(19)10(18)9(17)8(16)5-15/h1-4,8-11,15-19H,5,13H2,(H,14,20)/t8-,9-,10+,11-/m1/s1

Property Name	Value
Molecular Formula	C12H18N2O6
Molecular Weight	286.12
AlogP	-1.71
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	159.76
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H18N2O6

Molecular Weight

286.12

AlogP

-1.71

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

159.76

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	94071-04-2
NORMAN SUSDAT
PubChem	44150216
ChemSpider	21166603.0

Resources

Reference

CAS NUMBER

94071-04-2

NORMAN SUSDAT

PubChem

44150216

ChemSpider

21166603.0

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-(2-AMINOPHENYL)-D-GLUCONAMIDE

Structure

Physicochemical Descriptors

Cross References