EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10240814

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10240814


InChI Key	GDOVIZMRQCTYJJ-ZRSUWSELSA-N
Smiles	OC(CCC1CCCCC1)C(Br)=C[C@H]1[C@@H](C[C@@H]2OC(=O)C[C@H]12)OC(=O)C1=CC=CC=C1
InChI	InChI=1S/C25H31BrO5/c26-20(21(27)12-11-16-7-3-1-4-8-16)13-18-19-14-24(28)30-22(19)15-23(18)31-25(29)17-9-5-2-6-10-17/h2,5-6,9-10,13,16,18-19,21-23,27H,1,3-4,7-8,11-12,14-15H2/b20-13-/t18-,19-,21-,22+,23-/m1/s1

InChI Key

GDOVIZMRQCTYJJ-ZRSUWSELSA-N

Smiles

OC(CCC1CCCCC1)C(Br)=C[C@H]1[C@@H](C[C@@H]2OC(=O)C[C@H]12)OC(=O)C1=CC=CC=C1

InChI

InChI=1S/C25H31BrO5/c26-20(21(27)12-11-16-7-3-1-4-8-16)13-18-19-14-24(28)30-22(19)15-23(18)31-25(29)17-9-5-2-6-10-17/h2,5-6,9-10,13,16,18-19,21-23,27H,1,3-4,7-8,11-12,14-15H2/b20-13-/t18-,19-,21-,22+,23-/m1/s1

Property Name	Value
Molecular Formula	C25H31Br1O5
Molecular Weight	490.14
AlogP	5.16
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	72.83
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C25H31Br1O5

Molecular Weight

490.14

AlogP

5.16

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

72.83

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	94157-84-3
NORMAN SUSDAT
PubChem	44144658
ChemSpider	57523603.0

Resources

Reference

CAS NUMBER

94157-84-3

NORMAN SUSDAT

PubChem

44144658

ChemSpider

57523603.0

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

(3AR-(3AALPHA,4ALPHA(S*),5BETA,6AALPHA))-4-(2-BROMO-5-CYCLOHEXYL-3-HYDROXYPENT-1-ENYL)HEXAHYDRO-2-OXO-2H-CYCLOPENTA(B)FURAN-5-YL BENZOATE

Structure

Physicochemical Descriptors

Cross References