EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CQR24Q6RTF
EPA CompTox	DTXSID70233848

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CQR24Q6RTF

EPA CompTox

DTXSID70233848


InChI Key	SEUMPHLDWPKWRO-UHFFFAOYSA-N
Smiles	CC(=O)N1c2ccccc2CCc2c1cc(N)cc2
InChI	InChI=1S/C16H16N2O/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18/h2-5,8-10H,6-7,17H2,1H3

InChI Key

SEUMPHLDWPKWRO-UHFFFAOYSA-N

Smiles

CC(=O)N1c2ccccc2CCc2c1cc(N)cc2

InChI

InChI=1S/C16H16N2O/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18/h2-5,8-10H,6-7,17H2,1H3

Property Name	Value
Molecular Formula	C16H16N2O1
Molecular Weight	252.13
AlogP	3.05
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	46.33
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H16N2O1

Molecular Weight

252.13

AlogP

3.05

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

46.33

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	84803-67-8
NORMAN SUSDAT
FDA SRS	CQR24Q6RTF
PubChem	760875
ChemSpider	665280.0

Resources

Reference

CAS NUMBER

84803-67-8

NORMAN SUSDAT

FDA SRS

CQR24Q6RTF

PubChem

760875

ChemSpider

665280.0

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

5-ACETYL-10,11-DIHYDRO-5H-DIBENZ(B,F)AZEPIN-3-AMINE

Structure

Physicochemical Descriptors

Cross References