EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Indoor Environment Substances ; Food Contact Chemicals
Molecule Category	Free-form
UNII	1J6PQ7YI80
EPA CompTox	DTXSID3026514

Keyword(s):

Drinking Water Chemicals ; Indoor Environment Substances ; Food Contact Chemicals

Molecule Category

Free-form

UNII

1J6PQ7YI80

EPA CompTox

DTXSID3026514


InChI Key	XKJCHHZQLQNZHY-UHFFFAOYSA-N
Smiles	O=C(NC(=O)c1cccc2)c12
InChI	InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)

InChI Key

XKJCHHZQLQNZHY-UHFFFAOYSA-N

Smiles

O=C(NC(=O)c1cccc2)c12

InChI

InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)

Property Name	Value
Molecular Formula	C8H5N1O2
Molecular Weight	147.03
AlogP	1.15
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	49.66
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H5N1O2

Molecular Weight

147.03

AlogP

1.15

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

49.66

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	85-41-6
NORMAN SUSDAT
FDA SRS	1J6PQ7YI80
PubChem	6809
ChemSpider	6550.0

Resources

Reference

CAS NUMBER

85-41-6

NORMAN SUSDAT

FDA SRS

1J6PQ7YI80

PubChem

6809

ChemSpider

6550.0

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

PHTHALIMIDE

Structure

Physicochemical Descriptors

Cross References