EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	86TDZ5WP2B
EPA CompTox	DTXSID6021296

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

86TDZ5WP2B

EPA CompTox

DTXSID6021296


InChI Key	ONWXNHPOAGOMTG-UHFFFAOYSA-N
Smiles	CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
InChI	InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)

InChI Key

ONWXNHPOAGOMTG-UHFFFAOYSA-N

Smiles

CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1

InChI

InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)

Property Name	Value
Molecular Formula	C24H26N2O6
Molecular Weight	438.18
AlogP	3.57
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	104.22
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C24H26N2O6

Molecular Weight

438.18

AlogP

3.57

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

104.22

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	27470-51-5
NORMAN SUSDAT
FDA SRS	86TDZ5WP2B
PubChem	5362
ChemSpider	5169.0

Resources

Reference

CAS NUMBER

27470-51-5

NORMAN SUSDAT

FDA SRS

86TDZ5WP2B

PubChem

5362

ChemSpider

5169.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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