EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OQU8KLU91P
EPA CompTox	DTXSID90274056

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OQU8KLU91P

EPA CompTox

DTXSID90274056


InChI Key	NIOPZPCMRQGZCE-WEVVVXLNSA-N
Smiles	CCCCCCC(C)c1cc(cc(c1OC(=O)C=CC)[N+]([O-])=O)[N+]([O-])=O
InChI	InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+

InChI Key

NIOPZPCMRQGZCE-WEVVVXLNSA-N

Smiles

CCCCCCC(C)c1cc(cc(c1OC(=O)C=CC)[N+]([O-])=O)[N+]([O-])=O

InChI

InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+

Property Name	Value
Molecular Formula	C18H24N2O6
Molecular Weight	364.16
AlogP	5.06
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	10.0
Polar Surface Area	112.58
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H24N2O6

Molecular Weight

364.16

AlogP

5.06

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

10.0

Polar Surface Area

112.58

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	131-72-6
NORMAN SUSDAT
FDA SRS	OQU8KLU91P
PubChem	76966106
ChemSpider	4447464.0

Resources

Reference

CAS NUMBER

131-72-6

NORMAN SUSDAT

FDA SRS

OQU8KLU91P

PubChem

76966106

ChemSpider

4447464.0

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

MEPTYLDINOCAP

Structure

Physicochemical Descriptors

Cross References