EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30215307

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30215307


InChI Key	JJAHTWIKCUJRDK-UHFFFAOYSA-N
Smiles	O=C(ON1C(=O)CCC1=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChI	InChI=1S/C16H18N2O6/c19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)24-18-14(21)7-8-15(18)22/h5-6,10-11H,1-4,7-9H2/t10-,11-

InChI Key

JJAHTWIKCUJRDK-UHFFFAOYSA-N

Smiles

O=C(ON1C(=O)CCC1=O)C1CCC(CN2C(=O)C=CC2=O)CC1

InChI

InChI=1S/C16H18N2O6/c19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)24-18-14(21)7-8-15(18)22/h5-6,10-11H,1-4,7-9H2/t10-,11-

Property Name	Value
Molecular Formula	C16H18N2O6
Molecular Weight	334.12
AlogP	0.33
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	101.06
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H18N2O6

Molecular Weight

334.12

AlogP

0.33

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

101.06

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	64987-85-5
NORMAN SUSDAT
PubChem	125175
ChemSpider	111419.0

Resources

Reference

CAS NUMBER

64987-85-5

NORMAN SUSDAT

PubChem

125175

ChemSpider

111419.0

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

N-(4-CARBOXYCYCLOHEXYLMETHYL)MALEIMIDE N-HYDROXYSUCCINIMIDE ESTER

Structure

Physicochemical Descriptors

Cross References