EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID001101609

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID001101609


InChI Key	CZEZIZZCMWUQHO-QFIPXVFZSA-N
Smiles	CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)Br
InChI	InChI=1S/C27H26BrF2N3O2/c1-25(2,3)35-24(34)33-14-26(8-9-26)12-22(33)23-31-13-21(32-23)15-4-6-17-18-7-5-16(28)11-20(18)27(29,30)19(17)10-15/h4-7,10-11,13,22H,8-9,12,14H2,1-3H3,(H,31,32)/t22-/m0/s1

InChI Key

CZEZIZZCMWUQHO-QFIPXVFZSA-N

Smiles

CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)Br

InChI

InChI=1S/C27H26BrF2N3O2/c1-25(2,3)35-24(34)33-14-26(8-9-26)12-22(33)23-31-13-21(32-23)15-4-6-17-18-7-5-16(28)11-20(18)27(29,30)19(17)10-15/h4-7,10-11,13,22H,8-9,12,14H2,1-3H3,(H,31,32)/t22-/m0/s1

Property Name	Value
Molecular Formula	C27H26Br1F2N3O2
Molecular Weight	541.12
AlogP	7.42
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	58.22
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C27H26Br1F2N3O2

Molecular Weight

541.12

AlogP

7.42

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

58.22

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	1441670-89-8
NORMAN SUSDAT
PubChem	91754563
ChemSpider	34559715.0

Resources

Reference

CAS NUMBER

1441670-89-8

NORMAN SUSDAT

PubChem

91754563

ChemSpider

34559715.0

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-AZASPIRO[2.4]HEPTANE-5-CARBOXYLIC ACID, 6-[5-(7-BROMO-9,9-DIFLUORO-9H-FLUOREN-2-YL)-1H-IMIDAZOL-2-YL]-, 1,1-DIMETHYLETHYL ESTER, (6S)-

Structure

Physicochemical Descriptors

Cross References