EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID20364797

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID20364797


InChI Key	LSCMWEBEHJCDME-UHFFFAOYSA-N
Smiles	CCOC(=O)C1=CC(=CC=C1)N1C(=O)C(Cl)=C(NC2=CC=C(C=C2)C(=O)N(C)C2CCCCC2)C1=O
InChI	InChI=1S/C27H28ClN3O5/c1-3-36-27(35)18-8-7-11-21(16-18)31-25(33)22(28)23(26(31)34)29-19-14-12-17(13-15-19)24(32)30(2)20-9-5-4-6-10-20/h7-8,11-16,20,29H,3-6,9-10H2,1-2H3

InChI Key

LSCMWEBEHJCDME-UHFFFAOYSA-N

Smiles

CCOC(=O)C1=CC(=CC=C1)N1C(=O)C(Cl)=C(NC2=CC=C(C=C2)C(=O)N(C)C2CCCCC2)C1=O

InChI

InChI=1S/C27H28ClN3O5/c1-3-36-27(35)18-8-7-11-21(16-18)31-25(33)22(28)23(26(31)34)29-19-14-12-17(13-15-19)24(32)30(2)20-9-5-4-6-10-20/h7-8,11-16,20,29H,3-6,9-10H2,1-2H3

Property Name	Value
Molecular Formula	C27H28ClN3O5
Molecular Weight	509.17
AlogP	4.7
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	96.02
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C27H28ClN3O5

Molecular Weight

509.17

AlogP

4.7

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

96.02

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	6899-87-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

6899-87-2

NORMAN SUSDAT

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

ETHYL 3-[3-CHLORO-4-[4-[CYCLOHEXYL(METHYL)CARBAMOYL]ANILINO]-2,5-DIOXOPYRROL-1-YL]BENZOATE

Structure

Physicochemical Descriptors

Cross References