EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90202839

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90202839


InChI Key	ZCIBOLOZGULXSR-UHFFFAOYSA-N
Smiles	COC(=O)c1c(C)[nH]c2ccc3OCN(CCN4CCOCC4)Cc3c12
InChI	InChI=1S/C19H25N3O4/c1-13-17(19(23)24-2)18-14-11-22(6-5-21-7-9-25-10-8-21)12-26-16(14)4-3-15(18)20-13/h3-4,20H,5-12H2,1-2H3

InChI Key

ZCIBOLOZGULXSR-UHFFFAOYSA-N

Smiles

COC(=O)c1c(C)[nH]c2ccc3OCN(CCN4CCOCC4)Cc3c12

InChI

InChI=1S/C19H25N3O4/c1-13-17(19(23)24-2)18-14-11-22(6-5-21-7-9-25-10-8-21)12-26-16(14)4-3-15(18)20-13/h3-4,20H,5-12H2,1-2H3

Property Name	Value
Molecular Formula	C19H25N3O4
Molecular Weight	359.18
AlogP	1.75
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	67.03
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H25N3O4

Molecular Weight

359.18

AlogP

1.75

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

67.03

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	54436-08-7
NORMAN SUSDAT
PubChem	198329
ChemSpider	171663.0

Resources

Reference

CAS NUMBER

54436-08-7

NORMAN SUSDAT

PubChem

198329

ChemSpider

171663.0

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

PYRROLO(3,2-F)(1,3)BENZOXAZINE-9-CARBOXYLIC ACID, 1,2,3,7-TETRAHYDRO-8-METHYL-2-(2-(4-MORPHOLINYL)ETHYL)-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References