EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GX66DA3FXR
EPA CompTox	DTXSID90223286

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GX66DA3FXR

EPA CompTox

DTXSID90223286


InChI Key	BLLFPKZTBLMEFG-UHFFFAOYSA-N
Smiles	Oc1ccc(cc1)N1C(=O)C=CC1=O
InChI	InChI=1S/C10H7NO3/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1-6,12H

InChI Key

BLLFPKZTBLMEFG-UHFFFAOYSA-N

Smiles

Oc1ccc(cc1)N1C(=O)C=CC1=O

InChI

InChI=1S/C10H7NO3/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1-6,12H

Property Name	Value
Molecular Formula	C10H7N1O3
Molecular Weight	189.04
AlogP	0.82
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	57.61
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H7N1O3

Molecular Weight

189.04

AlogP

0.82

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

57.61

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	7300-91-6
NORMAN SUSDAT
FDA SRS	GX66DA3FXR
PubChem	81734
ChemSpider	73750.0

Resources

Reference

CAS NUMBER

7300-91-6

NORMAN SUSDAT

FDA SRS

GX66DA3FXR

PubChem

81734

ChemSpider

73750.0

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

1-(4-HYDROXYPHENYL)-1H-PYRROLE-2,5-DIONE

Structure

Physicochemical Descriptors

Cross References