EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JW9X8VYY5P
EPA CompTox	DTXSID90187339

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JW9X8VYY5P

EPA CompTox

DTXSID90187339


InChI Key	UJJIPRCLIYLSHI-UHFFFAOYSA-N
Smiles	Nc1c(OCC(=O)O)cc(cc1)c1cc(OCC(=O)O)c(N)cc1
InChI	InChI=1S/C16H16N2O6/c17-11-3-1-9(5-13(11)23-7-15(19)20)10-2-4-12(18)14(6-10)24-8-16(21)22/h1-6H,7-8,17-18H2,(H,19,20)(H,21,22)

InChI Key

UJJIPRCLIYLSHI-UHFFFAOYSA-N

Smiles

Nc1c(OCC(=O)O)cc(cc1)c1cc(OCC(=O)O)c(N)cc1

InChI

InChI=1S/C16H16N2O6/c17-11-3-1-9(5-13(11)23-7-15(19)20)10-2-4-12(18)14(6-10)24-8-16(21)22/h1-6H,7-8,17-18H2,(H,19,20)(H,21,22)

Property Name	Value
Molecular Formula	C16H16N2O6
Molecular Weight	332.1
AlogP	1.44
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	145.1
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H16N2O6

Molecular Weight

332.1

AlogP

1.44

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

145.1

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	3366-63-0
NORMAN SUSDAT
FDA SRS	JW9X8VYY5P
PubChem	76892
ChemSpider	69343.0

Resources

Reference

CAS NUMBER

3366-63-0

NORMAN SUSDAT

FDA SRS

JW9X8VYY5P

PubChem

76892

ChemSpider

69343.0

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

O,O'-(4,4'-DIAMINOBIPHENYL-3,3'-YLENE)DI(GLYCOLLIC ACID)

Structure

Physicochemical Descriptors

Cross References