EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6070277

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6070277


InChI Key	XCAOWKAPACBAIJ-UHFFFAOYSA-N
Smiles	CCCCCCCc1cc(C#N)c(OC(=O)c2ccc(cc2)c2ccc(CCCCC)cc2)cc1
InChI	InChI=1S/C32H37NO2/c1-3-5-7-8-10-12-26-15-22-31(30(23-26)24-33)35-32(34)29-20-18-28(19-21-29)27-16-13-25(14-17-27)11-9-6-4-2/h13-23H,3-12H2,1-2H3

InChI Key

XCAOWKAPACBAIJ-UHFFFAOYSA-N

Smiles

CCCCCCCc1cc(C#N)c(OC(=O)c2ccc(cc2)c2ccc(CCCCC)cc2)cc1

InChI

InChI=1S/C32H37NO2/c1-3-5-7-8-10-12-26-15-22-31(30(23-26)24-33)35-32(34)29-20-18-28(19-21-29)27-16-13-25(14-17-27)11-9-6-4-2/h13-23H,3-12H2,1-2H3

Property Name	Value
Molecular Formula	C32H37N1O2
Molecular Weight	467.28
AlogP	8.69
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	13.0
Polar Surface Area	50.09
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C32H37N1O2

Molecular Weight

467.28

AlogP

8.69

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

13.0

Polar Surface Area

50.09

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	65195-04-2
NORMAN SUSDAT
PubChem	103319
ChemSpider	93296.0

Resources

Reference

CAS NUMBER

65195-04-2

NORMAN SUSDAT

PubChem

103319

ChemSpider

93296.0

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

[1,1'-BIPHENYL]-4-CARBOXYLIC ACID, 4'-PENTYL-, 2-CYANO-4-HEPTYLPHENYL ESTER

Structure

Physicochemical Descriptors

Cross References