EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9070799

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9070799


InChI Key	OWKBILOEFQPKBZ-UHFFFAOYSA-N
Smiles	CCOC(=O)/C(=C(C#N)/c1ccc(cc1)N(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)/C#N
InChI	InChI=1S/C31H27N3O6/c1-2-38-31(37)28(22-33)27(21-32)23-13-15-26(16-14-23)34(17-19-39-29(35)24-9-5-3-6-10-24)18-20-40-30(36)25-11-7-4-8-12-25/h3-16H,2,17-20H2,1H3/b28-27+

InChI Key

OWKBILOEFQPKBZ-UHFFFAOYSA-N

Smiles

CCOC(=O)/C(=C(C#N)/c1ccc(cc1)N(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)/C#N

InChI

InChI=1S/C31H27N3O6/c1-2-38-31(37)28(22-33)27(21-32)23-13-15-26(16-14-23)34(17-19-39-29(35)24-9-5-3-6-10-24)18-20-40-30(36)25-11-7-4-8-12-25/h3-16H,2,17-20H2,1H3/b28-27+

Property Name	Value
Molecular Formula	C31H27N3O6
Molecular Weight	537.19
AlogP	4.57
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	12.0
Polar Surface Area	129.72
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C31H27N3O6

Molecular Weight

537.19

AlogP

4.57

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

12.0

Polar Surface Area

129.72

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	67905-18-4
NORMAN SUSDAT
PubChem	106026
ChemSpider	2299183.0

Resources

Reference

CAS NUMBER

67905-18-4

NORMAN SUSDAT

PubChem

106026

ChemSpider

2299183.0

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

ETHYL 3-[4-[BIS[2-(BENZOYLOXY)ETHYL]AMINO]PHENYL]-2,3-DICYANOACRYLATE

Structure

Physicochemical Descriptors

Cross References