EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0070603

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0070603


InChI Key	IAHAHMKOSPDZNQ-UHFFFAOYSA-N
Smiles	CCCCCC/C=C(/CCCCC)C=Nc1ccccc1C(=O)OC
InChI	InChI=1S/C22H33NO2/c1-4-6-8-9-11-15-19(14-10-7-5-2)18-23-21-17-13-12-16-20(21)22(24)25-3/h12-13,15-18H,4-11,14H2,1-3H3/b19-15-,23-18+

InChI Key

IAHAHMKOSPDZNQ-UHFFFAOYSA-N

Smiles

CCCCCC/C=C(/CCCCC)C=Nc1ccccc1C(=O)OC

InChI

InChI=1S/C22H33NO2/c1-4-6-8-9-11-15-19(14-10-7-5-2)18-23-21-17-13-12-16-20(21)22(24)25-3/h12-13,15-18H,4-11,14H2,1-3H3/b19-15-,23-18+

Property Name	Value
Molecular Formula	C22H33N1O2
Molecular Weight	343.25
AlogP	6.65
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	38.66
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H33N1O2

Molecular Weight

343.25

AlogP

6.65

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

38.66

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	67800-79-7
NORMAN SUSDAT
PubChem	105622
ChemSpider	4941711.0

Resources

Reference

CAS NUMBER

67800-79-7

NORMAN SUSDAT

PubChem

105622

ChemSpider

4941711.0

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, 2-[(2-PENTYL-2-NONENYLIDENE)AMINO]-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References