EcoDrugPlus


Keyword(s):	Human Neurotoxin ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	QC9505F279
EPA CompTox	DTXSID60891456

Keyword(s):

Human Neurotoxin ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

QC9505F279

EPA CompTox

DTXSID60891456


InChI Key	ZRWWEEVEIOGMMT-UHFFFAOYSA-N
Smiles	NC(=O)N2c1ccccc1C4OC4c3ccccc23
InChI	InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)

InChI Key

ZRWWEEVEIOGMMT-UHFFFAOYSA-N

Smiles

NC(=O)N2c1ccccc1C4OC4c3ccccc23

InChI

InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)

Property Name	Value
Molecular Formula	C15H12N2O2
Molecular Weight	252.09
AlogP	3.44
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	59.85
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H12N2O2

Molecular Weight

252.09

AlogP

3.44

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

59.85

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	36507-30-9
NORMAN SUSDAT
FDA SRS	QC9505F279
PubChem	2555
ChemSpider	2458.0

Resources

Reference

CAS NUMBER

36507-30-9

NORMAN SUSDAT

FDA SRS

QC9505F279

PubChem

2555

ChemSpider

2458.0

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

CARBAMAZEPINE EPOXIDE

Structure

Physicochemical Descriptors

Cross References