EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	807N226MNL
EPA CompTox	DTXSID10171598

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

807N226MNL

EPA CompTox

DTXSID10171598


InChI Key	KYCBWEZLKCTALM-UHFFFAOYSA-N
Smiles	NC(=O)CN1Cc2c(OC1=O)cccc2
InChI	InChI=1S/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13)

InChI Key

KYCBWEZLKCTALM-UHFFFAOYSA-N

Smiles

NC(=O)CN1Cc2c(OC1=O)cccc2

InChI

InChI=1S/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13)

Property Name	Value
Molecular Formula	C10H10N2O3
Molecular Weight	206.07
AlogP	1.54
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	73.62
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H10N2O3

Molecular Weight

206.07

AlogP

1.54

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

73.62

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	18464-39-6
NORMAN SUSDAT
FDA SRS	807N226MNL
PubChem	29083
ChemSpider	27057.0

Resources

Reference

CAS NUMBER

18464-39-6

NORMAN SUSDAT

FDA SRS

807N226MNL

PubChem

29083

ChemSpider

27057.0

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

CAROXAZONE

Structure

Physicochemical Descriptors

Cross References