EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3ZA6810AWX
EPA CompTox	DTXSID00991787

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3ZA6810AWX

EPA CompTox

DTXSID00991787


InChI Key	YTKBWWKAVMSYHE-OALUTQOASA-N
Smiles	COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O.O
InChI	InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1

InChI Key

YTKBWWKAVMSYHE-OALUTQOASA-N

Smiles

COC1=C(C=C(C=C1)CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)O.O

InChI

InChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1

Property Name	Value
Molecular Formula	C24H30N2O7
Molecular Weight	458.21
AlogP	2.51
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	13.0
Polar Surface Area	137.68
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C24H30N2O7

Molecular Weight

458.21

AlogP

2.51

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

13.0

Polar Surface Area

137.68

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	714229-20-6
NORMAN SUSDAT
FDA SRS	3ZA6810AWX

Resources

Reference

CAS NUMBER

714229-20-6

NORMAN SUSDAT

FDA SRS

3ZA6810AWX

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

ADVANTAME

Structure

Physicochemical Descriptors

Cross References