EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	NLFAPZSBRVCHGP-UHFFFAOYSA-N
Smiles	O=C(OCC)C(C(=O)OCC)C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC
InChI	InChI=1/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33)

InChI Key

NLFAPZSBRVCHGP-UHFFFAOYSA-N

Smiles

O=C(OCC)C(C(=O)OCC)C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC

InChI

InChI=1/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33)

Property Name	Value
Molecular Formula	C29H34N2O10
Molecular Weight	570.22
AlogP	2.64
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	163.4
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C29H34N2O10

Molecular Weight

570.22

AlogP

2.64

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

163.4

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	58067-54-2
NORMAN SUSDAT
PubChem	93932

Resources

Reference

CAS NUMBER

58067-54-2

NORMAN SUSDAT

PubChem

93932

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

TETRAETHYL 2,2'-[METHYLENEBIS(4,1-PHENYLENEIMINOCARBONYL)]BISMALONATE

Structure

Physicochemical Descriptors

Cross References