EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60951160

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60951160


InChI Key	LROWRZDVKJRCSR-UHFFFAOYSA-N
Smiles	O=C=NCC=1C=CC=C(C1)NC(=O)OCC(OC(=O)NC2=CC=CC(=C2)CN=C=O)COC(=O)NC3=CC=CC(=C3)CN=C=O
InChI	InChI=1/C30H26N6O9/c37-18-31-13-21-4-1-7-24(10-21)34-28(40)43-16-27(45-30(42)36-26-9-3-6-23(12-26)15-33-20-39)17-44-29(41)35-25-8-2-5-22(11-25)14-32-19-38/h1-12,27H,13-17H2,(H,34,40)(H,35,41)(H,36,42)

InChI Key

LROWRZDVKJRCSR-UHFFFAOYSA-N

Smiles

O=C=NCC=1C=CC=C(C1)NC(=O)OCC(OC(=O)NC2=CC=CC(=C2)CN=C=O)COC(=O)NC3=CC=CC(=C3)CN=C=O

InChI

InChI=1/C30H26N6O9/c37-18-31-13-21-4-1-7-24(10-21)34-28(40)43-16-27(45-30(42)36-26-9-3-6-23(12-26)15-33-20-39)17-44-29(41)35-25-8-2-5-22(11-25)14-32-19-38/h1-12,27H,13-17H2,(H,34,40)(H,35,41)(H,36,42)

Property Name	Value
Molecular Formula	C30H26N6O9
Molecular Weight	614.18
AlogP	4.65
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	14.0
Polar Surface Area	213.75
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C30H26N6O9

Molecular Weight

614.18

AlogP

4.65

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

14.0

Polar Surface Area

213.75

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	28470-82-8
NORMAN SUSDAT
PubChem	21119913

Resources

Reference

CAS NUMBER

28470-82-8

NORMAN SUSDAT

PubChem

21119913

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

PROPANE-1,2,3-TRIYL TRIS[(3-ISOCYANATOMETHYLPHENYL)CARBAMATE]

Structure

Physicochemical Descriptors

Cross References