EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	76KBX76TT4
EPA CompTox	DTXSID80232887

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

76KBX76TT4

EPA CompTox

DTXSID80232887


InChI Key	ONMDNQFBIVCMAS-UHFFFAOYSA-N
Smiles	OC(=O)c1cc2ccc3c([nH]c4c3cccc4)c2cc1O
InChI	InChI=1S/C17H11NO3/c19-15-8-12-9(7-13(15)17(20)21)5-6-11-10-3-1-2-4-14(10)18-16(11)12/h1-8,18-19H,(H,20,21)

InChI Key

ONMDNQFBIVCMAS-UHFFFAOYSA-N

Smiles

OC(=O)c1cc2ccc3c([nH]c4c3cccc4)c2cc1O

InChI

InChI=1S/C17H11NO3/c19-15-8-12-9(7-13(15)17(20)21)5-6-11-10-3-1-2-4-14(10)18-16(11)12/h1-8,18-19H,(H,20,21)

Property Name	Value
Molecular Formula	C17H11N1O3
Molecular Weight	277.07
AlogP	3.88
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	73.32
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H11N1O3

Molecular Weight

277.07

AlogP

3.88

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

73.32

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	84-43-5
NORMAN SUSDAT
FDA SRS	76KBX76TT4
PubChem	66531
ChemSpider	59902.0

Resources

Reference

CAS NUMBER

84-43-5

NORMAN SUSDAT

FDA SRS

76KBX76TT4

PubChem

66531

ChemSpider

59902.0

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

2-HYDROXY-11H-BENZO(A)CARBAZOLE-3-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References