EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID90889003

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID90889003


InChI Key	DSYAJHRMVXOBRK-UHFFFAOYSA-N
Smiles	CC(=O)Nc1cc(N(CC(=O)OC)CC(=O)OC)ccc1N=Nc1ccc(N(=O)=O)cc1C#N
InChI	InChI=1S/C21H20N6O7/c1-13(28)23-19-9-15(26(11-20(29)33-2)12-21(30)34-3)4-7-18(19)25-24-17-6-5-16(27(31)32)8-14(17)10-22/h4-9H,11-12H2,1-3H3,(H,23,28)

InChI Key

DSYAJHRMVXOBRK-UHFFFAOYSA-N

Smiles

CC(=O)Nc1cc(N(CC(=O)OC)CC(=O)OC)ccc1N=Nc1ccc(N(=O)=O)cc1C#N

InChI

InChI=1S/C21H20N6O7/c1-13(28)23-19-9-15(26(11-20(29)33-2)12-21(30)34-3)4-7-18(19)25-24-17-6-5-16(27(31)32)8-14(17)10-22/h4-9H,11-12H2,1-3H3,(H,23,28)

Property Name	Value
Molecular Formula	C21H20N6O7
Molecular Weight	468.14
AlogP	3.64
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	180.08
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C21H20N6O7

Molecular Weight

468.14

AlogP

3.64

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

180.08

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	149850-30-6
NORMAN SUSDAT
PubChem	57348669
ChemSpider	28688982.0

Resources

Reference

CAS NUMBER

149850-30-6

NORMAN SUSDAT

PubChem

57348669

ChemSpider

28688982.0

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...

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Last update: Monday, 3 November 2025

METHYL N-[3-ACETYLAMINO)-4-(2-CYANO-4-NITROPHENYLAZO)PHENYL]-N-[(1-METHOXY)ACETYL]GLYCINATE

Structure

Physicochemical Descriptors

Cross References