EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	78M1RMW7Q8
EPA CompTox	DTXSID00235052

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

78M1RMW7Q8

EPA CompTox

DTXSID00235052


InChI Key	UPTJXAHTRRBMJE-UHFFFAOYSA-N
Smiles	O.O.NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12
InChI	InChI=1S/C15H12N2O.2H2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;;/h1-10H,(H2,16,18);2*1H2

InChI Key

UPTJXAHTRRBMJE-UHFFFAOYSA-N

Smiles

O.O.NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12

InChI

InChI=1S/C15H12N2O.2H2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;;/h1-10H,(H2,16,18);2*1H2

Property Name	Value
Molecular Formula	C15H16N2O3
Molecular Weight	272.12
AlogP	2.15
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Polar Surface Area	110.32
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H16N2O3

Molecular Weight

272.12

AlogP

2.15

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Polar Surface Area

110.32

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	85756-57-6
NORMAN SUSDAT
FDA SRS	78M1RMW7Q8

Resources

Reference

CAS NUMBER

85756-57-6

NORMAN SUSDAT

FDA SRS

78M1RMW7Q8

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...

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Last update: Monday, 3 November 2025

CARBAMAZEPINE DIHYDRATE

Structure

Physicochemical Descriptors

Cross References