EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID30620457

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID30620457


InChI Key	SKVLHBJJOXTLKQ-UHFFFAOYSA-N
Smiles	CCOC1=C(C=CC(=C1)N(CC)CC)C1(OC(=O)C2=C1N=CC=C2)C1=C(OCC)C=C(C=C1)N(CC)CC
InChI	InChI=1S/C31H39N3O4/c1-7-33(8-2)22-15-17-25(27(20-22)36-11-5)31(29-24(30(35)38-31)14-13-19-32-29)26-18-16-23(34(9-3)10-4)21-28(26)37-12-6/h13-21H,7-12H2,1-6H3

InChI Key

SKVLHBJJOXTLKQ-UHFFFAOYSA-N

Smiles

CCOC1=C(C=CC(=C1)N(CC)CC)C1(OC(=O)C2=C1N=CC=C2)C1=C(OCC)C=C(C=C1)N(CC)CC

InChI

InChI=1S/C31H39N3O4/c1-7-33(8-2)22-15-17-25(27(20-22)36-11-5)31(29-24(30(35)38-31)14-13-19-32-29)26-18-16-23(34(9-3)10-4)21-28(26)37-12-6/h13-21H,7-12H2,1-6H3

Property Name	Value
Molecular Formula	C31H39N3O4
Molecular Weight	517.29
AlogP	6.03
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	12.0
Polar Surface Area	64.13
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C31H39N3O4

Molecular Weight

517.29

AlogP

6.03

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

12.0

Polar Surface Area

64.13

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	132467-74-4
NORMAN SUSDAT
PubChem	21941033

Resources

Reference

CAS NUMBER

132467-74-4

NORMAN SUSDAT

PubChem

21941033

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...

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Last update: Monday, 3 November 2025

7,7-BIS[4-(DIETHYLAMINO)-2-ETHOXYPHENYL]FURO[3,4-B]PYRIDIN-5-(7H)-ONE

Structure

Physicochemical Descriptors

Cross References