EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C35A9KWT4G
EPA CompTox	DTXSID7074456

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C35A9KWT4G

EPA CompTox

DTXSID7074456


InChI Key	UEHZKEABUOAZSH-UHFFFAOYSA-N
Smiles	Cc1cccc2c1NC(=O)C2=O
InChI	InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)

InChI Key

UEHZKEABUOAZSH-UHFFFAOYSA-N

Smiles

Cc1cccc2c1NC(=O)C2=O

InChI

InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)

Property Name	Value
Molecular Formula	C9H7N1O2
Molecular Weight	161.05
AlogP	1.13
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	46.17
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H7N1O2

Molecular Weight

161.05

AlogP

1.13

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

46.17

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1127-59-9
NORMAN SUSDAT
FDA SRS	C35A9KWT4G
PubChem	14313
ChemSpider	13675.0

Resources

Reference

CAS NUMBER

1127-59-9

NORMAN SUSDAT

FDA SRS

C35A9KWT4G

PubChem

14313

ChemSpider

13675.0

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

7-METHYLISATIN

Structure

Physicochemical Descriptors

Cross References