EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V5O1T1H718
EPA CompTox	DTXSID50205987

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V5O1T1H718

EPA CompTox

DTXSID50205987


InChI Key	LPGDEHBASRKTDG-UHFFFAOYSA-N
Smiles	CC(=O)N1C(=O)C(=O)c2c1cccc2
InChI	InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3

InChI Key

LPGDEHBASRKTDG-UHFFFAOYSA-N

Smiles

CC(=O)N1C(=O)C(=O)c2c1cccc2

InChI

InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3

Property Name	Value
Molecular Formula	C10H7N1O3
Molecular Weight	189.04
AlogP	0.76
Hydrogen Bond Acceptor	3.0
Polar Surface Area	54.45
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H7N1O3

Molecular Weight

189.04

AlogP

0.76

Hydrogen Bond Acceptor

3.0

Polar Surface Area

54.45

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	574-17-4
NORMAN SUSDAT
FDA SRS	V5O1T1H718
PubChem	11321
ChemSpider	10845.0

Resources

Reference

CAS NUMBER

574-17-4

NORMAN SUSDAT

FDA SRS

V5O1T1H718

PubChem

11321

ChemSpider

10845.0

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

1-ACETYLISATIN

Structure

Physicochemical Descriptors

Cross References