EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	77Q1DI38FQ
EPA CompTox	DTXSID8025208

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

77Q1DI38FQ

EPA CompTox

DTXSID8025208


InChI Key	WHPNHQRWWMLKPJ-UHFFFAOYSA-N
Smiles	OCCNc1ccc(NCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
InChI	InChI=1S/C18H18N2O6/c21-7-5-19-9-1-2-10(20-6-8-22)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,19-24H,5-8H2

InChI Key

WHPNHQRWWMLKPJ-UHFFFAOYSA-N

Smiles

OCCNc1ccc(NCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12

InChI

InChI=1S/C18H18N2O6/c21-7-5-19-9-1-2-10(20-6-8-22)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,19-24H,5-8H2

Property Name	Value
Molecular Formula	C18H18N2O6
Molecular Weight	358.12
AlogP	0.68
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	139.12
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H18N2O6

Molecular Weight

358.12

AlogP

0.68

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

139.12

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	3179-90-6
NORMAN SUSDAT
FDA SRS	77Q1DI38FQ
PubChem	18514
ChemSpider	17486.0

Resources

Reference

CAS NUMBER

3179-90-6

NORMAN SUSDAT

FDA SRS

77Q1DI38FQ

PubChem

18514

ChemSpider

17486.0

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

C.I. DISPERSE BLUE 7

Structure

Physicochemical Descriptors

Cross References