EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5068815

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5068815


InChI Key	LUFFCZRQCYEJQL-UHFFFAOYSA-N
Smiles	CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)Oc1c(cc(CCCC)cc1)C#N
InChI	InChI=1S/C31H33NO5/c1-3-5-7-8-20-35-27-15-11-24(12-16-27)30(33)36-28-17-13-25(14-18-28)31(34)37-29-19-10-23(9-6-4-2)21-26(29)22-32/h10-19,21H,3-9,20H2,1-2H3

InChI Key

LUFFCZRQCYEJQL-UHFFFAOYSA-N

Smiles

CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)Oc1c(cc(CCCC)cc1)C#N

InChI

InChI=1S/C31H33NO5/c1-3-5-7-8-20-35-27-15-11-24(12-16-27)30(33)36-28-17-13-25(14-18-28)31(34)37-29-19-10-23(9-6-4-2)21-26(29)22-32/h10-19,21H,3-9,20H2,1-2H3

Property Name	Value
Molecular Formula	C31H33N1O5
Molecular Weight	499.24
AlogP	7.3
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	13.0
Polar Surface Area	85.62
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C31H33N1O5

Molecular Weight

499.24

AlogP

7.3

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

13.0

Polar Surface Area

85.62

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	52899-27-1
NORMAN SUSDAT
PubChem	104352
ChemSpider	94207.0

Resources

Reference

CAS NUMBER

52899-27-1

NORMAN SUSDAT

PubChem

104352

ChemSpider

94207.0

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

BENZOIC ACID, 4-(HEXYLOXY)-, 4-[(4-BUTYL-2-CYANOPHENOXY)CARBONYL]PHENYL ESTER

Structure

Physicochemical Descriptors

Cross References