EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	00X39KP0AS
EPA CompTox	DTXSID0044995

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

00X39KP0AS

EPA CompTox

DTXSID0044995


InChI Key	WONHLSYSHMRRGO-UHFFFAOYSA-N
Smiles	CCn1c2ccccc2c2cc(ccc12)N(=O)=O
InChI	InChI=1S/C14H12N2O2/c1-2-15-13-6-4-3-5-11(13)12-9-10(16(17)18)7-8-14(12)15/h3-9H,2H2,1H3

InChI Key

WONHLSYSHMRRGO-UHFFFAOYSA-N

Smiles

CCn1c2ccccc2c2cc(ccc12)N(=O)=O

InChI

InChI=1S/C14H12N2O2/c1-2-15-13-6-4-3-5-11(13)12-9-10(16(17)18)7-8-14(12)15/h3-9H,2H2,1H3

Property Name	Value
Molecular Formula	C14H12N2O2
Molecular Weight	240.09
AlogP	3.72
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	48.07
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H12N2O2

Molecular Weight

240.09

AlogP

3.72

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

48.07

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	86-20-4
NORMAN SUSDAT
FDA SRS	00X39KP0AS
PubChem	66573
ChemSpider	59943.0

Resources

Reference

CAS NUMBER

86-20-4

NORMAN SUSDAT

FDA SRS

00X39KP0AS

PubChem

66573

ChemSpider

59943.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

9-ETHYL-3-NITRO-9H-CARBAZOLE

Structure

Physicochemical Descriptors

Cross References