EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5069758

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5069758


InChI Key	TWFWFZZEVCUZSW-UHFFFAOYSA-N
Smiles	COC(=O)/C(=C(C#N)/c1ccc(cc1)N(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)/C#N
InChI	InChI=1S/C30H25N3O6/c1-37-30(36)27(21-32)26(20-31)22-12-14-25(15-13-22)33(16-18-38-28(34)23-8-4-2-5-9-23)17-19-39-29(35)24-10-6-3-7-11-24/h2-15H,16-19H2,1H3/b27-26+

InChI Key

TWFWFZZEVCUZSW-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C30H25N3O6/c1-37-30(36)27(21-32)26(20-31)22-12-14-25(15-13-22)33(16-18-38-28(34)23-8-4-2-5-9-23)17-19-39-29(35)24-10-6-3-7-11-24/h2-15H,16-19H2,1H3/b27-26+

Property Name	Value
Molecular Formula	C30H25N3O6
Molecular Weight	523.17
AlogP	4.18
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	11.0
Polar Surface Area	129.72
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C30H25N3O6

Molecular Weight

523.17

AlogP

4.18

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

11.0

Polar Surface Area

129.72

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	63175-24-6
NORMAN SUSDAT
PubChem	113111
ChemSpider	2299306.0

Resources

Reference

CAS NUMBER

63175-24-6

NORMAN SUSDAT

PubChem

113111

ChemSpider

2299306.0

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

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

Structure

Physicochemical Descriptors

Cross References