EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HZ10O1931J
EPA CompTox	DTXSID5047031

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HZ10O1931J

EPA CompTox

DTXSID5047031


InChI Key	MXHTZQSKTCCMFG-UHFFFAOYSA-N
Smiles	C(N(CC1=CC=CC=C1)CC1=CC=CC=C1)C1=CC=CC=C1
InChI	InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2

InChI Key

MXHTZQSKTCCMFG-UHFFFAOYSA-N

Smiles

C(N(CC1=CC=CC=C1)CC1=CC=CC=C1)C1=CC=CC=C1

InChI

InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2

Property Name	Value
Molecular Formula	C21H21N1
Molecular Weight	287.17
AlogP	4.89
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	3.24
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C21H21N1

Molecular Weight

287.17

AlogP

4.89

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

3.24

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	620-40-6
NORMAN SUSDAT
FDA SRS	HZ10O1931J
PubChem	24321
ChemSpider	22739.0

Resources

Reference

CAS NUMBER

620-40-6

NORMAN SUSDAT

FDA SRS

HZ10O1931J

PubChem

24321

ChemSpider

22739.0

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

TRIBENZYLAMINE

Structure

Physicochemical Descriptors

Cross References