EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S7NI60Y64I
EPA CompTox	DTXSID10884979

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S7NI60Y64I

EPA CompTox

DTXSID10884979


InChI Key	JIUGOZSZLYKDDH-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)NC(CSSCC(NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
InChI	InChI=1S/C38H72N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(41)39-33(37(43)44)31-47-48-32-34(38(45)46)40-36(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,39,41)(H,40,42)(H,43,44)(H,45,46)

InChI Key

JIUGOZSZLYKDDH-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)NC(CSSCC(NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O

InChI

InChI=1S/C38H72N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(41)39-33(37(43)44)31-47-48-32-34(38(45)46)40-36(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,39,41)(H,40,42)(H,43,44)(H,45,46)

Property Name	Value
Molecular Formula	C38H72N2O6S2
Molecular Weight	716.48
AlogP	12.15
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	37.0
Polar Surface Area	139.78
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C38H72N2O6S2

Molecular Weight

716.48

AlogP

12.15

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

37.0

Polar Surface Area

139.78

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	17627-10-0
NORMAN SUSDAT
FDA SRS	S7NI60Y64I
PubChem	87199
ChemSpider	78660.0

Resources

Reference

CAS NUMBER

17627-10-0

NORMAN SUSDAT

FDA SRS

S7NI60Y64I

PubChem

87199

ChemSpider

78660.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

L-CYSTINE, N,N'-BIS(1-OXOHEXADECYL)-

Structure

Physicochemical Descriptors

Cross References