EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E521I6380L

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E521I6380L


InChI Key	FXUPBFVDIVRFCX-UHFFFAOYSA-N
Smiles	CCCCN(CCCC)CCCOc1ccc(cc1Cl)C(=O)c2n3ccccc3c(Br)c2c4ccccc4
InChI	InChI=1S/C32H36BrClN2O2/c1-3-5-18-35(19-6-4-2)20-12-22-38-28-17-16-25(23-26(28)34)32(37)31-29(24-13-8-7-9-14-24)30(33)27-15-10-11-21-36(27)31/h7-11,13-17,21,23H,3-6,12,18-20,22H2,1-2H3

InChI Key

FXUPBFVDIVRFCX-UHFFFAOYSA-N

Smiles

CCCCN(CCCC)CCCOc1ccc(cc1Cl)C(=O)c2n3ccccc3c(Br)c2c4ccccc4

InChI

InChI=1S/C32H36BrClN2O2/c1-3-5-18-35(19-6-4-2)20-12-22-38-28-17-16-25(23-26(28)34)32(37)31-29(24-13-8-7-9-14-24)30(33)27-15-10-11-21-36(27)31/h7-11,13-17,21,23H,3-6,12,18-20,22H2,1-2H3

Property Name	Value
Molecular Formula	C32H36Br1Cl1N2O2
Molecular Weight	594.16
AlogP	8.92
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	33.95
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C32H36Br1Cl1N2O2

Molecular Weight

594.16

AlogP

8.92

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

33.95

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	79282-39-6
NORMAN SUSDAT
FDA SRS	E521I6380L

Resources

Reference

CAS NUMBER

79282-39-6

NORMAN SUSDAT

FDA SRS

E521I6380L

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

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Structure

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