EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID60429490

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID60429490


InChI Key	JOIUZBTWMAYEQW-UHFFFAOYSA-N
Smiles	NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(O)=O
InChI	InChI=1S/C18H35N3O4/c19-13-7-1-4-10-16(22)20-14-8-2-5-11-17(23)21-15-9-3-6-12-18(24)25/h1-15,19H2,(H,20,22)(H,21,23)(H,24,25)

InChI Key

JOIUZBTWMAYEQW-UHFFFAOYSA-N

Smiles

NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(O)=O

InChI

InChI=1S/C18H35N3O4/c19-13-7-1-4-10-16(22)20-14-8-2-5-11-17(23)21-15-9-3-6-12-18(24)25/h1-15,19H2,(H,20,22)(H,21,23)(H,24,25)

Property Name	Value
Molecular Formula	C18H35N3O4
Molecular Weight	357.26
AlogP	3.62
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	17.0
Polar Surface Area	128.5
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H35N3O4

Molecular Weight

357.26

AlogP

3.62

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

17.0

Polar Surface Area

128.5

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	5776-78-3
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

5776-78-3

NORMAN SUSDAT

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

6 - [[6 - [(6 - AMINO - 1 - OXOHEXYL)AMINO] - 1 - OXOHEXYL]AMINO] - HEXANOIC ACID

Structure

Physicochemical Descriptors

Cross References