EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S85JD8CLBH
EPA CompTox	DTXSID40171223

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S85JD8CLBH

EPA CompTox

DTXSID40171223


InChI Key	HXCILVUBKWANLN-UHFFFAOYSA-N
Smiles	CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3
InChI	InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1

InChI Key

HXCILVUBKWANLN-UHFFFAOYSA-N

Smiles

CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3

InChI

InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1

Property Name	Value
Molecular Formula	C27H33N2
Molecular Weight	385.26
AlogP	5.95
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	6.25
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C27H33N2

Molecular Weight

385.26

AlogP

5.95

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

6.25

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	18198-35-1
NORMAN SUSDAT
FDA SRS	S85JD8CLBH
PubChem	12450
ChemSpider	11942.0

Resources

Reference

CAS NUMBER

18198-35-1

NORMAN SUSDAT

FDA SRS

S85JD8CLBH

PubChem

12450

ChemSpider

11942.0

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

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Structure

Physicochemical Descriptors

Cross References