EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G8L8BA278J
EPA CompTox	DTXSID1026954

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G8L8BA278J

EPA CompTox

DTXSID1026954


InChI Key	MNSGOOCAMMSKGI-UHFFFAOYSA-N
Smiles	OCN1C(=O)c2c(cccc2)C1=O
InChI	InChI=1S/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2

InChI Key

MNSGOOCAMMSKGI-UHFFFAOYSA-N

Smiles

OCN1C(=O)c2c(cccc2)C1=O

InChI

InChI=1S/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2

Property Name	Value
Molecular Formula	C9H7N1O3
Molecular Weight	177.04
AlogP	0.23
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	57.61
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H7N1O3

Molecular Weight

177.04

AlogP

0.23

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

57.61

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	118-29-6
NORMAN SUSDAT
FDA SRS	G8L8BA278J
PubChem	8354
ChemSpider	8051.0

Resources

Reference

CAS NUMBER

118-29-6

NORMAN SUSDAT

FDA SRS

G8L8BA278J

PubChem

8354

ChemSpider

8051.0

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...

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Last update: Monday, 3 November 2025

2-(HYDROXYMETHYL)-1H-ISOINDOLE-1,3(2H)-DIONE

Structure

Physicochemical Descriptors

Cross References