EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ENR1LLB0FP
EPA CompTox	DTXSID1048259

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ENR1LLB0FP

EPA CompTox

DTXSID1048259


InChI Key	NFLWUMRGJYTJIN-PNIOQBSNSA-N
Smiles	NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)CCSSCC(NC(=O)C(CC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O
InChI	InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29+,30+,31+,32+,33+,34+/m1/s1

InChI Key

NFLWUMRGJYTJIN-PNIOQBSNSA-N

Smiles

NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)CCSSCC(NC(=O)C(CC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O

InChI

InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29+,30+,31+,32+,33+,34+/m1/s1

Property Name	Value
Molecular Formula	C46H64N14O12S2
Molecular Weight	1068.43
AlogP	4.9
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	17.0
Number of Rotational Bond	19.0
Polar Surface Area	462.81
Heavy Atoms	74.0

Property Name

Value

Molecular Formula

C46H64N14O12S2

Molecular Weight

1068.43

AlogP

4.9

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

17.0

Number of Rotational Bond

19.0

Polar Surface Area

462.81

Heavy Atoms

74.0

Resources	Reference
CAS NUMBER	16679-58-6
NORMAN SUSDAT
FDA SRS	ENR1LLB0FP
PubChem	27991
ChemSpider	26037.0

Resources

Reference

CAS NUMBER

16679-58-6

NORMAN SUSDAT

FDA SRS

ENR1LLB0FP

PubChem

27991

ChemSpider

26037.0

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

DESMOPRESSIN

Structure

Physicochemical Descriptors

Cross References