EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	A236A06Y32
EPA CompTox	DTXSID7044184

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

A236A06Y32

EPA CompTox

DTXSID7044184


InChI Key	FJPHHBGPPJXISY-UONOGXRCSA-N
Smiles	c1cc(ccc1C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CN)O
InChI	InChI=1S/C19H29N7O6/c20-9-15(28)24-10-16(29)25-14(8-11-3-5-12(27)6-4-11)17(30)26-13(18(31)32)2-1-7-23-19(21)22/h3-6,13-14,27H,1-2,7-10,20H2,(H,24,28)(H,25,29)(H,26,30)(H,31,32)(H4,21,22,23)/t13-,14+/m0/s1

InChI Key

FJPHHBGPPJXISY-UONOGXRCSA-N

Smiles

c1cc(ccc1C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CN)O

InChI

InChI=1S/C19H29N7O6/c20-9-15(28)24-10-16(29)25-14(8-11-3-5-12(27)6-4-11)17(30)26-13(18(31)32)2-1-7-23-19(21)22/h3-6,13-14,27H,1-2,7-10,20H2,(H,24,28)(H,25,29)(H,26,30)(H,31,32)(H4,21,22,23)/t13-,14+/m0/s1

Property Name	Value
Molecular Formula	C19H29N7O6
Molecular Weight	451.22
AlogP	-0.15
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	13.0
Polar Surface Area	243.22
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C19H29N7O6

Molecular Weight

451.22

AlogP

-0.15

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

13.0

Polar Surface Area

243.22

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	9001-73-4
NORMAN SUSDAT
FDA SRS	A236A06Y32
PubChem	71464370
ChemSpider	3544.0

Resources

Reference

CAS NUMBER

9001-73-4

NORMAN SUSDAT

FDA SRS

A236A06Y32

PubChem

71464370

ChemSpider

3544.0

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

PAPAIN

Structure

Physicochemical Descriptors

Cross References