EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W618Z2SMVL
EPA CompTox	DTXSID60187301

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W618Z2SMVL

EPA CompTox

DTXSID60187301


InChI Key	KTOAWCPDBUCJED-UHFFFAOYSA-N
Smiles	OC(=O)/C=CC(=O)O.CN(C)CCOC(=O)CCC(=O)OCc1c(CO)c(O)c(C)nc1
InChI	InChI=1S/C16H24N2O6/c1-11-16(22)13(9-19)12(8-17-11)10-24-15(21)5-4-14(20)23-7-6-18(2)3/h8,19,22H,4-7,9-10H2,1-3H3

InChI Key

KTOAWCPDBUCJED-UHFFFAOYSA-N

Smiles

OC(=O)/C=CC(=O)O.CN(C)CCOC(=O)CCC(=O)OCc1c(CO)c(O)c(C)nc1

InChI

InChI=1S/C16H24N2O6/c1-11-16(22)13(9-19)12(8-17-11)10-24-15(21)5-4-14(20)23-7-6-18(2)3/h8,19,22H,4-7,9-10H2,1-3H3

Property Name	Value
Molecular Formula	C16H24N2O6
Molecular Weight	340.16
AlogP	0.52
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	109.19
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H24N2O6

Molecular Weight

340.16

AlogP

0.52

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

109.19

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	33605-94-6
NORMAN SUSDAT
FDA SRS	W618Z2SMVL
PubChem	65782
ChemSpider	59202.0

Resources

Reference

CAS NUMBER

33605-94-6

NORMAN SUSDAT

FDA SRS

W618Z2SMVL

PubChem

65782

ChemSpider

59202.0

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

PIRISUDANOL

Structure

Physicochemical Descriptors

Cross References