EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QPH7B44UBR
EPA CompTox	DTXSID9071767

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QPH7B44UBR

EPA CompTox

DTXSID9071767


InChI Key	GPZDWQUDHYWQBS-UHFFFAOYSA-N
Smiles	OC(=O)c1cc2c([nH]1)c(ccc2)C(=O)O
InChI	InChI=1S/C10H7NO4/c12-9(13)6-3-1-2-5-4-7(10(14)15)11-8(5)6/h1-4,11H,(H,12,13)(H,14,15)

InChI Key

GPZDWQUDHYWQBS-UHFFFAOYSA-N

Smiles

OC(=O)c1cc2c([nH]1)c(ccc2)C(=O)O

InChI

InChI=1S/C10H7NO4/c12-9(13)6-3-1-2-5-4-7(10(14)15)11-8(5)6/h1-4,11H,(H,12,13)(H,14,15)

Property Name	Value
Molecular Formula	C10H7N1O4
Molecular Weight	205.04
AlogP	1.56
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	90.39
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H7N1O4

Molecular Weight

205.04

AlogP

1.56

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

90.39

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	68833-96-5
NORMAN SUSDAT
FDA SRS	QPH7B44UBR
PubChem	111637
ChemSpider	100143.0

Resources

Reference

CAS NUMBER

68833-96-5

NORMAN SUSDAT

FDA SRS

QPH7B44UBR

PubChem

111637

ChemSpider

100143.0

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

1H-INDOLE-2,7-DICARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References