EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70275420

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70275420


InChI Key	QOTIDDHANGFPGH-UHFFFAOYSA-N
Smiles	CCCCCCCCOc1ccccc1C(=O)Nc1ccc(cc1)C(=O)OCCN(CC)CC
InChI	InChI=1S/C28H40N2O4/c1-4-7-8-9-10-13-21-33-26-15-12-11-14-25(26)27(31)29-24-18-16-23(17-19-24)28(32)34-22-20-30(5-2)6-3/h11-12,14-19H,4-10,13,20-22H2,1-3H3,(H,29,31)

InChI Key

QOTIDDHANGFPGH-UHFFFAOYSA-N

Smiles

CCCCCCCCOc1ccccc1C(=O)Nc1ccc(cc1)C(=O)OCCN(CC)CC

InChI

InChI=1S/C28H40N2O4/c1-4-7-8-9-10-13-21-33-26-15-12-11-14-25(26)27(31)29-24-18-16-23(17-19-24)28(32)34-22-20-30(5-2)6-3/h11-12,14-19H,4-10,13,20-22H2,1-3H3,(H,29,31)

Property Name	Value
Molecular Formula	C28H40N2O4
Molecular Weight	468.3
AlogP	6.18
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	67.87
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H40N2O4

Molecular Weight

468.3

AlogP

6.18

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

67.87

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	26090-29-9
NORMAN SUSDAT
PubChem	40012
ChemSpider	36576.0

Resources

Reference

CAS NUMBER

26090-29-9

NORMAN SUSDAT

PubChem

40012

ChemSpider

36576.0

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...

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Last update: Monday, 3 November 2025

2-(DIETHYLAMINO)ETHYL 4-[2-(OCTYLOXY)BENZAMIDO]BENZOATE

Structure

Physicochemical Descriptors

Cross References