EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EC017VA9FR
EPA CompTox	DTXSID90189151

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EC017VA9FR

EPA CompTox

DTXSID90189151


InChI Key	PHNLCHMJDSSPDQ-UHFFFAOYSA-N
Smiles	NC(=O)N1c2ccccc2CCc2ccccc12
InChI	InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18)

InChI Key

PHNLCHMJDSSPDQ-UHFFFAOYSA-N

Smiles

NC(=O)N1c2ccccc2CCc2ccccc12

InChI

InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18)

Property Name	Value
Molecular Formula	C15H14N2O1
Molecular Weight	238.11
AlogP	3.42
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Polar Surface Area	47.32
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H14N2O1

Molecular Weight

238.11

AlogP

3.42

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Polar Surface Area

47.32

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	3564-73-6
NORMAN SUSDAT
FDA SRS	EC017VA9FR
PubChem	19099
ChemSpider	18028.0

Resources

Reference

CAS NUMBER

3564-73-6

NORMAN SUSDAT

FDA SRS

EC017VA9FR

PubChem

19099

ChemSpider

18028.0

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

10,11-DIHYDROCARBAMAZEPINE

Structure

Physicochemical Descriptors

Cross References