EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7EE4K616KK
EPA CompTox	DTXSID00864624

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7EE4K616KK

EPA CompTox

DTXSID00864624


InChI Key	GJJRIOLBUILIGK-UHFFFAOYSA-N
Smiles	CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(O)=N)C(=O)C(CC)(C1=O)c1ccccc1)OC(O)=N
InChI	InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)

InChI Key

GJJRIOLBUILIGK-UHFFFAOYSA-N

Smiles

CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(O)=N)C(=O)C(CC)(C1=O)c1ccccc1)OC(O)=N

InChI

InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)

Property Name	Value
Molecular Formula	C28H42N4O9
Molecular Weight	578.3
AlogP	3.51
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	18.0
Polar Surface Area	182.77
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C28H42N4O9

Molecular Weight

578.3

AlogP

3.51

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

18.0

Polar Surface Area

182.77

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	15687-09-9
NORMAN SUSDAT
FDA SRS	7EE4K616KK
PubChem	71880
ChemSpider	64896.0

Resources

Reference

CAS NUMBER

15687-09-9

NORMAN SUSDAT

FDA SRS

7EE4K616KK

PubChem

71880

ChemSpider

64896.0

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

DIFEBARBAMATE

Structure

Physicochemical Descriptors

Cross References