EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6J5LY4N0CG
EPA CompTox	DTXSID00197005

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6J5LY4N0CG

EPA CompTox

DTXSID00197005


InChI Key	WQINSVOOIJDOLJ-UHFFFAOYSA-N
Smiles	OC(=O)CN1C(=O)c2c(cccc2)C1=O
InChI	InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)

InChI Key

WQINSVOOIJDOLJ-UHFFFAOYSA-N

Smiles

OC(=O)CN1C(=O)c2c(cccc2)C1=O

InChI

InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)

Property Name	Value
Molecular Formula	C10H7N1O4
Molecular Weight	205.04
AlogP	0.37
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	74.68
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H7N1O4

Molecular Weight

205.04

AlogP

0.37

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

74.68

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	4702-13-0
NORMAN SUSDAT
FDA SRS	6J5LY4N0CG
PubChem	20825
ChemSpider	8695.0

Resources

Reference

CAS NUMBER

4702-13-0

NORMAN SUSDAT

FDA SRS

6J5LY4N0CG

PubChem

20825

ChemSpider

8695.0

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

N-PHTHALYLGLYCINE

Structure

Physicochemical Descriptors

Cross References