EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AK8XAB7PS8
EPA CompTox	DTXSID00209637

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AK8XAB7PS8

EPA CompTox

DTXSID00209637


InChI Key	VAJCSPZKMVQIAP-UHFFFAOYSA-N
Smiles	Cc1cc2c(NC(=O)C2=O)cc1
InChI	InChI=1S/C9H7NO2/c1-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)

InChI Key

VAJCSPZKMVQIAP-UHFFFAOYSA-N

Smiles

Cc1cc2c(NC(=O)C2=O)cc1

InChI

InChI=1S/C9H7NO2/c1-5-2-3-7-6(4-5)8(11)9(12)10-7/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	608-05-9
NORMAN SUSDAT
FDA SRS	AK8XAB7PS8
PubChem	11840
ChemSpider	11347.0

Resources

Reference

CAS NUMBER

608-05-9

NORMAN SUSDAT

FDA SRS

AK8XAB7PS8

PubChem

11840

ChemSpider

11347.0

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

5-METHYLISATIN

Structure

Physicochemical Descriptors

Cross References