EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70700863

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70700863


InChI Key	QLTOJRNGCSPKGG-UHFFFAOYSA-N
Smiles	BrCCCCCCCCCCCCCCc1nccc2ccccc12
InChI	InChI=1S/C23H34BrN/c24-19-14-10-8-6-4-2-1-3-5-7-9-11-17-23-22-16-13-12-15-21(22)18-20-25-23/h12-13,15-16,18,20H,1-11,14,17,19H2

InChI Key

QLTOJRNGCSPKGG-UHFFFAOYSA-N

Smiles

BrCCCCCCCCCCCCCCc1nccc2ccccc12

InChI

InChI=1S/C23H34BrN/c24-19-14-10-8-6-4-2-1-3-5-7-9-11-17-23-22-16-13-12-15-21(22)18-20-25-23/h12-13,15-16,18,20H,1-11,14,17,19H2

Property Name	Value
Molecular Formula	C23H34Br1N1
Molecular Weight	403.19
AlogP	7.85
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	12.89
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C23H34Br1N1

Molecular Weight

403.19

AlogP

7.85

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

12.89

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	51808-87-8
NORMAN SUSDAT
PubChem	53436147
ChemSpider	57514130.0

Resources

Reference

CAS NUMBER

51808-87-8

NORMAN SUSDAT

PubChem

53436147

ChemSpider

57514130.0

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...

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Last update: Monday, 3 November 2025

1-(14-BROMOTETRADECYL)ISOQUINOLINE

Structure

Physicochemical Descriptors

Cross References